N-(7-chloro-4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide

C16H11ClN2O2S2 — CID 7590365

IUPACN-(7-chloro-4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cccs2)sc2c(Cl)ccc(OC)c21
InChIInChI=1S/C16H11ClN2O2S2/c1-3-8-19-13-11(21-2)7-6-10(17)14(13)23-16(19)18-15(20)12-5-4-9-22-12/h1,4-7,9H,8H2,2H3/b18-16-
InChIKeyBJDROUXTKOCDJF-VLGSPTGOSA-N
MW362.86 g/mol
LogP3.80
Rot. Bonds3

About N-(7-chloro-4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide

N-(7-chloro-4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide (PubChem CID 7590365) has the molecular formula C16H11ClN2O2S2 and a molecular weight of 362.86 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
PubChem CID7590365
Molecular FormulaC16H11ClN2O2S2
Molecular Weight362.86 g/mol
Exact Mass362.00
IUPAC NameN-(7-chloro-4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cccs2)sc2c(Cl)ccc(OC)c21
InChIInChI=1S/C16H11ClN2O2S2/c1-3-8-19-13-11(21-2)7-6-10(17)14(13)23-16(19)18-15(20)12-5-4-9-22-12/h1,4-7,9H,8H2,2H3/b18-16-
InChIKeyBJDROUXTKOCDJF-VLGSPTGOSA-N
XLogP3.80
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
CID 16848932
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 7244578
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 2151352
N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40694942
N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 43946043
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 43946513
N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
CID 41005071
2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40886135
2-chloro-N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136983
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 2151261
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide
CID 40885790
1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 44960588

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The IUPAC name of N-(7-chloro-4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide (CID 7590365) is N-(7-chloro-4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide.
What is the SMILES notation for N-(7-chloro-4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The canonical SMILES for N-(7-chloro-4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide is C#CCn1/c(=N/C(=O)c2cccs2)sc2c(Cl)ccc(OC)c21.
What is the InChIKey of N-(7-chloro-4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The InChIKey is BJDROUXTKOCDJF-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H11ClN2O2S2/c1-3-8-19-13-11(21-2)7-6-10(17)14(13)23-16(19)18-15(20)12-5-4-9-22-12/h1,4-7,9H,8H2,2H3/b18-16-.
What are the key properties of N-(7-chloro-4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
N-(7-chloro-4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide has a molecular weight of 362.86 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide is sourced from PubChem (CID 7590365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).