4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide

C29H23N3O3S2 — CID 43944692

IUPAC4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C29H23N3O3S2/c1-2-18-31-26-16-13-20-7-3-5-9-24(20)27(26)36-29(31)30-28(33)22-11-14-23(15-12-22)37(34,35)32-19-17-21-8-4-6-10-25(21)32/h2-16H,1,17-19H2/b30-29-
InChIKeyIOOPKXZOIFGUCE-FLWNBWAVSA-N
MW525.66 g/mol
LogP5.53
Rot. Bonds5

About 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide

4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide (PubChem CID 43944692) has the molecular formula C29H23N3O3S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
PubChem CID43944692
Molecular FormulaC29H23N3O3S2
Molecular Weight525.66 g/mol
Exact Mass525.12
IUPAC Name4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C29H23N3O3S2/c1-2-18-31-26-16-13-20-7-3-5-9-24(20)27(26)36-29(31)30-28(33)22-11-14-23(15-12-22)37(34,35)32-19-17-21-8-4-6-10-25(21)32/h2-16H,1,17-19H2/b30-29-
InChIKeyIOOPKXZOIFGUCE-FLWNBWAVSA-N
XLogP5.53
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-piperidin-1-ylsulfonyl-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 43943827
4-(dimethylsulfamoyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 43943845
ethyl 2-[2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941586
ethyl 4-[4-[(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43944185
methyl 2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3459556
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944688
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885515
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 4071909
5-chloro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 43943916
methyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43942334
2-chloro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 43943639
N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4184631

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide (CID 43944692) is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2c3ccccc3ccc21.
What is the InChIKey of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?
The InChIKey is IOOPKXZOIFGUCE-FLWNBWAVSA-N. The full InChI is InChI=1S/C29H23N3O3S2/c1-2-18-31-26-16-13-20-7-3-5-9-24(20)27(26)36-29(31)30-28(33)22-11-14-23(15-12-22)37(34,35)32-19-17-21-8-4-6-10-25(21)32/h2-16H,1,17-19H2/b30-29-.
What are the key properties of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide?
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide has a molecular weight of 525.66 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43944692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).