3-chloro-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide

C18H13ClN2OS2 — CID 4199690

IUPAC3-chloro-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(c1)s/c(=N\C(=O)c1sc3ccccc3c1Cl)n2C
InChIInChI=1S/C18H13ClN2OS2/c1-10-7-8-12-14(9-10)24-18(21(12)2)20-17(22)16-15(19)11-5-3-4-6-13(11)23-16/h3-9H,1-2H3/b20-18-
InChIKeyRSOMZCDLDPBRRC-ZZEZOPTASA-N
MW372.90 g/mol
LogP5.16
Rot. Bonds1

About 3-chloro-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide

3-chloro-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide (PubChem CID 4199690) has the molecular formula C18H13ClN2OS2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 3-chloro-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
PubChem CID4199690
Molecular FormulaC18H13ClN2OS2
Molecular Weight372.90 g/mol
Exact Mass372.02
IUPAC Name3-chloro-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(c1)s/c(=N\C(=O)c1sc3ccccc3c1Cl)n2C
InChIInChI=1S/C18H13ClN2OS2/c1-10-7-8-12-14(9-10)24-18(21(12)2)20-17(22)16-15(19)11-5-3-4-6-13(11)23-16/h3-9H,1-2H3/b20-18-
InChIKeyRSOMZCDLDPBRRC-ZZEZOPTASA-N
XLogP5.16
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.90
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 23875932
3-chloro-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 3324264
3-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide
CID 43979881
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-phenylbenzamide
CID 4984113
3-chloro-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide
CID 41092359
methyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983647
3-chloro-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 43943998
3-(2-chlorophenyl)-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 4655146
ethyl 3-[2-(3-chloro-1-benzothiophene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 41136199
3-chloro-N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 3563539
5-bromo-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 5103794
4-methyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2330376

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide (CID 4199690) is 3-chloro-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide is Cc1ccc2c(c1)s/c(=N\C(=O)c1sc3ccccc3c1Cl)n2C.
What is the InChIKey of 3-chloro-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
The InChIKey is RSOMZCDLDPBRRC-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H13ClN2OS2/c1-10-7-8-12-14(9-10)24-18(21(12)2)20-17(22)16-15(19)11-5-3-4-6-13(11)23-16/h3-9H,1-2H3/b20-18-.
What are the key properties of 3-chloro-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
3-chloro-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide has a molecular weight of 372.90 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4199690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).