2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide

C19H19ClN4O2S — CID 100787369

IUPAC2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
SMILESCN(C)c1ccc(NC(=O)CCNC(=O)c2ccc3nc(Cl)sc3c2)cc1
InChIInChI=1S/C19H19ClN4O2S/c1-24(2)14-6-4-13(5-7-14)22-17(25)9-10-21-18(26)12-3-8-15-16(11-12)27-19(20)23-15/h3-8,11H,9-10H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyCNRGNCKFOFAHMM-UHFFFAOYSA-N
MW402.91 g/mol
LogP3.77
Rot. Bonds6

About 2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide

2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 100787369) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
PubChem CID100787369
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
SMILESCN(C)c1ccc(NC(=O)CCNC(=O)c2ccc3nc(Cl)sc3c2)cc1
InChIInChI=1S/C19H19ClN4O2S/c1-24(2)14-6-4-13(5-7-14)22-17(25)9-10-21-18(26)12-3-8-15-16(11-12)27-19(20)23-15/h3-8,11H,9-10H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyCNRGNCKFOFAHMM-UHFFFAOYSA-N
XLogP3.77
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
CID 100787515
2-chloro-N-[3-(2-methoxyanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
CID 100787501
2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-5-carboxamide
CID 100787512
4-chloro-N-[3-[4-[methyl(propyl)amino]anilino]-3-oxopropyl]benzamide
CID 123537340
N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 110407085
3-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]propanamide
CID 109038822
(2R)-2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]propanamide
CID 40803430
N'-tert-butyl-2-chloro-N'-(3,5-dichlorobenzoyl)-1,3-benzothiazole-6-carbohydrazide
CID 24728645
tert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate
CID 157247270
3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide
CID 17459361
tert-butyl N-[3-[4-[[4-(dimethylamino)benzoyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919913
N-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]naphthalene-2-carboxamide
CID 46589452

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide (CID 100787369) is 2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide is CN(C)c1ccc(NC(=O)CCNC(=O)c2ccc3nc(Cl)sc3c2)cc1.
What is the InChIKey of 2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is CNRGNCKFOFAHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-24(2)14-6-4-13(5-7-14)22-17(25)9-10-21-18(26)12-3-8-15-16(11-12)27-19(20)23-15/h3-8,11H,9-10H2,1-2H3,(H,21,26)(H,22,25).
What are the key properties of 2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide?
2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 402.91 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 100787369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).