N-(1,3-benzothiazol-2-yl)-7-(10-methyl-8,10-dioxo-10λ6-thia-6-azatricyclo[9.3.1.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-5-yl)-3,4-dihydro-2H-quinoline-1-carboxamide

C31H24N4O3S2 — CID 91252518

IUPACN-(1,3-benzothiazol-2-yl)-7-(10-methyl-8,10-dioxo-10λ6-thia-6-azatricyclo[9.3.1.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-5-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESCS1(=O)=CC(=O)c2nc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCC4)ccc2-c2cccc1c2
InChIInChI=1S/C31H24N4O3S2/c1-40(38)18-27(36)29-23(20-6-4-8-22(40)16-20)13-14-24(32-29)21-12-11-19-7-5-15-35(26(19)17-21)31(37)34-30-33-25-9-2-3-10-28(25)39-30/h2-4,6,8-14,16-18H,5,7,15H2,1H3,(H,33,34,37)
InChIKeyMCNDXOAKYLNIFT-UHFFFAOYSA-N
MW564.69 g/mol
LogP6.28
Rot. Bonds2

About N-(1,3-benzothiazol-2-yl)-7-(10-methyl-8,10-dioxo-10λ6-thia-6-azatricyclo[9.3.1.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-5-yl)-3,4-dihydro-2H-quinoline-1-carboxamide

N-(1,3-benzothiazol-2-yl)-7-(10-methyl-8,10-dioxo-10λ6-thia-6-azatricyclo[9.3.1.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-5-yl)-3,4-dihydro-2H-quinoline-1-carboxamide (PubChem CID 91252518) has the molecular formula C31H24N4O3S2 and a molecular weight of 564.69 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-7-(10-methyl-8,10-dioxo-10λ6-thia-6-azatricyclo[9.3.1.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-5-yl)-3,4-dihydro-2H-quinoline-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-7-(10-methyl-8,10-dioxo-10λ6-thia-6-azatricyclo[9.3.1.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-5-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
PubChem CID91252518
Molecular FormulaC31H24N4O3S2
Molecular Weight564.69 g/mol
Exact Mass564.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-7-(10-methyl-8,10-dioxo-10λ6-thia-6-azatricyclo[9.3.1.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-5-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESCS1(=O)=CC(=O)c2nc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCC4)ccc2-c2cccc1c2
InChIInChI=1S/C31H24N4O3S2/c1-40(38)18-27(36)29-23(20-6-4-8-22(40)16-20)13-14-24(32-29)21-12-11-19-7-5-15-35(26(19)17-21)31(37)34-30-33-25-9-2-3-10-28(25)39-30/h2-4,6,8-14,16-18H,5,7,15H2,1H3,(H,33,34,37)
InChIKeyMCNDXOAKYLNIFT-UHFFFAOYSA-N
XLogP6.28
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(1,3-benzothiazol-2-yl)-7-(10-methyl-8,10-dioxo-10λ6-thia-6-azatricyclo[9.3.1.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-5-yl)-3,4-dihydro-2H-quinoline-1-carboxamide with MolForge

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Related Compounds

6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid
CID 46842207
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(2-methylphenyl)pyridine-2-carboxylic acid
CID 46841060
7-[4-acetyl-5-[(E)-prop-1-enyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 131971836
7-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 131971855
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[[4-(dimethylamino)phenyl]methylamino]ethoxy]pyridine-2-carboxylic acid
CID 46841608
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethoxy]pyridine-2-carboxylic acid
CID 59418671
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(1H-indol-5-yl)pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(2-methyl-4-oxo-3H-quinazolin-6-yl)pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[3-[(3-methylphenoxy)methyl]phenyl]pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]phenyl]pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[(4-phenylphenyl)methoxy]pyridine-2-carboxylic acid
CID 161112190
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 122700540
N-(1,3-benzothiazol-2-yl)-6-[4-(dihydroxymethyl)-5-phenyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 91006651
3-[3-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 175367837
2-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-5-(4-carboxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 46841904
6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid
CID 46841058

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-7-(10-methyl-8,10-dioxo-10λ6-thia-6-azatricyclo[9.3.1.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-5-yl)-3,4-dihydro-2H-quinoline-1-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-7-(10-methyl-8,10-dioxo-10λ6-thia-6-azatricyclo[9.3.1.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-5-yl)-3,4-dihydro-2H-quinoline-1-carboxamide (CID 91252518) is N-(1,3-benzothiazol-2-yl)-7-(10-methyl-8,10-dioxo-10λ6-thia-6-azatricyclo[9.3.1.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-5-yl)-3,4-dihydro-2H-quinoline-1-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-7-(10-methyl-8,10-dioxo-10λ6-thia-6-azatricyclo[9.3.1.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-5-yl)-3,4-dihydro-2H-quinoline-1-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-7-(10-methyl-8,10-dioxo-10λ6-thia-6-azatricyclo[9.3.1.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-5-yl)-3,4-dihydro-2H-quinoline-1-carboxamide is CS1(=O)=CC(=O)c2nc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCC4)ccc2-c2cccc1c2.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-7-(10-methyl-8,10-dioxo-10λ6-thia-6-azatricyclo[9.3.1.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-5-yl)-3,4-dihydro-2H-quinoline-1-carboxamide?
The InChIKey is MCNDXOAKYLNIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O3S2/c1-40(38)18-27(36)29-23(20-6-4-8-22(40)16-20)13-14-24(32-29)21-12-11-19-7-5-15-35(26(19)17-21)31(37)34-30-33-25-9-2-3-10-28(25)39-30/h2-4,6,8-14,16-18H,5,7,15H2,1H3,(H,33,34,37).
What are the key properties of N-(1,3-benzothiazol-2-yl)-7-(10-methyl-8,10-dioxo-10λ6-thia-6-azatricyclo[9.3.1.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-5-yl)-3,4-dihydro-2H-quinoline-1-carboxamide?
N-(1,3-benzothiazol-2-yl)-7-(10-methyl-8,10-dioxo-10λ6-thia-6-azatricyclo[9.3.1.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-5-yl)-3,4-dihydro-2H-quinoline-1-carboxamide has a molecular weight of 564.69 g/mol, XLogP of 6.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-7-(10-methyl-8,10-dioxo-10λ6-thia-6-azatricyclo[9.3.1.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-5-yl)-3,4-dihydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 91252518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).