10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C21H17N7OS2 — CID 158553865

IUPAC10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCn1c2nc(CC3=NCC=C3)sc2c2cnn(Cc3cccc4sc(N)nc34)c(=O)c21
InChIInChI=1S/C21H17N7OS2/c1-27-17-13(18-19(27)25-15(31-18)8-12-5-3-7-23-12)9-24-28(20(17)29)10-11-4-2-6-14-16(11)26-21(22)30-14/h2-6,9H,7-8,10H2,1H3,(H2,22,26)
InChIKeyHQAUJDPQADVYDD-UHFFFAOYSA-N
MW447.55 g/mol
LogP3.14
Rot. Bonds4

About 10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 158553865) has the molecular formula C21H17N7OS2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID158553865
Molecular FormulaC21H17N7OS2
Molecular Weight447.55 g/mol
Exact Mass447.09
IUPAC Name10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCn1c2nc(CC3=NCC=C3)sc2c2cnn(Cc3cccc4sc(N)nc34)c(=O)c21
InChIInChI=1S/C21H17N7OS2/c1-27-17-13(18-19(27)25-15(31-18)8-12-5-3-7-23-12)9-24-28(20(17)29)10-11-4-2-6-14-16(11)26-21(22)30-14/h2-6,9H,7-8,10H2,1H3,(H2,22,26)
InChIKeyHQAUJDPQADVYDD-UHFFFAOYSA-N
XLogP3.14
TPSA103.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

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Related Compounds

7-methyl-10-[(1-methyltriazol-4-yl)methyl]-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 159631177
10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-4-(2-amino-4-iminobut-2-enyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 174040887
10-[(5-methoxy-1,3-thiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 159068915
7-methyl-10-[(2-methyl-1,3-dihydroindazol-4-yl)methyl]-4-[(6-oxo-1H-pyridin-2-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 142531051
4-(1H-indazol-4-ylmethyl)-10-(1H-isoindol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167533330
4-[[10-(1H-isoindol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methyl]-1,3-thiazole-2-carboxamide
CID 167628350
7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 170028345
3-[[10-(1H-indazol-4-ylmethyl)-7-methyl-9-oxo-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-4-yl]methylamino]cyclopropane-1,2-dione
CID 163575847
10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 154589003
4-(aminomethyl)-7-methyl-10-[[1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 150091094
10-(1H-indol-4-ylmethyl)-4,7-dimethyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167535950
10-[(2-amino-1,3-oxazol-4-yl)methyl]-7-methyl-4-(1,2,3,4-tetrahydroazocin-6-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 174020837

Frequently Asked Questions

What is the IUPAC name of 10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 158553865) is 10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is Cn1c2nc(CC3=NCC=C3)sc2c2cnn(Cc3cccc4sc(N)nc34)c(=O)c21.
What is the InChIKey of 10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is HQAUJDPQADVYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7OS2/c1-27-17-13(18-19(27)25-15(31-18)8-12-5-3-7-23-12)9-24-28(20(17)29)10-11-4-2-6-14-16(11)26-21(22)30-14/h2-6,9H,7-8,10H2,1H3,(H2,22,26).
What are the key properties of 10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 447.55 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2-amino-1,3-benzothiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 158553865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).