N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

C18H11ClN4O3S2 — CID 41055938

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
SMILESO=C(c1ccc([N+](=O)[O-])s1)N(Cc1ccccn1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C18H11ClN4O3S2/c19-11-4-5-13-15(9-11)28-18(21-13)22(10-12-3-1-2-8-20-12)17(24)14-6-7-16(27-14)23(25)26/h1-9H,10H2
InChIKeyYMNODAFNTQVQOJ-UHFFFAOYSA-N
MW430.90 g/mol
LogP5.16
Rot. Bonds5

About N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 41055938) has the molecular formula C18H11ClN4O3S2 and a molecular weight of 430.90 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
PubChem CID41055938
Molecular FormulaC18H11ClN4O3S2
Molecular Weight430.90 g/mol
Exact Mass430.00
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
SMILESO=C(c1ccc([N+](=O)[O-])s1)N(Cc1ccccn1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C18H11ClN4O3S2/c19-11-4-5-13-15(9-11)28-18(21-13)22(10-12-3-1-2-8-20-12)17(24)14-6-7-16(27-14)23(25)26/h1-9H,10H2
InChIKeyYMNODAFNTQVQOJ-UHFFFAOYSA-N
XLogP5.16
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.90
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 41055955
N-(6-chloro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 41055926
N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 18582051
5-chloro-2-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986531
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41056321
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41340835
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 16823083
N-(6-chloro-1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 16849144
N-(1,3-benzothiazol-2-yl)-2-chloro-5-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 43985956
2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055700
N-(1,3-benzothiazol-2-yl)-2,5-dichloro-N-(pyridin-2-ylmethyl)benzamide
CID 41004764
N-(6-chloro-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41055982

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (CID 41055938) is N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is O=C(c1ccc([N+](=O)[O-])s1)N(Cc1ccccn1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is YMNODAFNTQVQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4O3S2/c19-11-4-5-13-15(9-11)28-18(21-13)22(10-12-3-1-2-8-20-12)17(24)14-6-7-16(27-14)23(25)26/h1-9H,10H2.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 430.90 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 41055938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).