5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide

C14H10ClN3O3S2 — CID 4192619

IUPAC5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
SMILESCCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H10ClN3O3S2/c1-2-17-9-4-3-8(18(20)21)7-11(9)23-14(17)16-13(19)10-5-6-12(15)22-10/h3-7H,2H2,1H3/b16-14-
InChIKeyFNDRWEWWDYVSRY-PEZBUJJGSA-N
MW367.84 g/mol
LogP4.09
Rot. Bonds3

About 5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide

5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide (PubChem CID 4192619) has the molecular formula C14H10ClN3O3S2 and a molecular weight of 367.84 g/mol. Its IUPAC name is 5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
PubChem CID4192619
Molecular FormulaC14H10ClN3O3S2
Molecular Weight367.84 g/mol
Exact Mass366.99
IUPAC Name5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
SMILESCCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H10ClN3O3S2/c1-2-17-9-4-3-8(18(20)21)7-11(9)23-14(17)16-13(19)10-5-6-12(15)22-10/h3-7H,2H2,1H3/b16-14-
InChIKeyFNDRWEWWDYVSRY-PEZBUJJGSA-N
XLogP4.09
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4303387
2,5-dichloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 5142129
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide
CID 5203687
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-chloro-5-nitrobenzamide
CID 4124535
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 4161192
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4123845
ethyl 2-[6-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3353543
5-chloro-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 43983974
2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984974
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540732
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614
4-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4171602

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide (CID 4192619) is 5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide is CCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
The InChIKey is FNDRWEWWDYVSRY-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H10ClN3O3S2/c1-2-17-9-4-3-8(18(20)21)7-11(9)23-14(17)16-13(19)10-5-6-12(15)22-10/h3-7H,2H2,1H3/b16-14-.
What are the key properties of 5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide?
5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide has a molecular weight of 367.84 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide is sourced from PubChem (CID 4192619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).