N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide

C16H10N4O3S2 — CID 4137122

IUPACN-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
SMILESCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H10N4O3S2/c1-19-12-5-3-10(20(22)23)7-14(12)25-16(19)18-15(21)9-2-4-11-13(6-9)24-8-17-11/h2-8H,1H3/b18-16-
InChIKeySPFVIGNRZTZZIQ-VLGSPTGOSA-N
MW370.42 g/mol
LogP3.50
Rot. Bonds2

About N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide

N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide (PubChem CID 4137122) has the molecular formula C16H10N4O3S2 and a molecular weight of 370.42 g/mol. Its IUPAC name is N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
PubChem CID4137122
Molecular FormulaC16H10N4O3S2
Molecular Weight370.42 g/mol
Exact Mass370.02
IUPAC NameN-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
SMILESCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H10N4O3S2/c1-19-12-5-3-10(20(22)23)7-14(12)25-16(19)18-15(21)9-2-4-11-13(6-9)24-8-17-11/h2-8H,1H3/b18-16-
InChIKeySPFVIGNRZTZZIQ-VLGSPTGOSA-N
XLogP3.50
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.50
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-nitro-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 43985054
ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4638667
4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4578654
methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2104955
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3487574
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 4183334
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2057537
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 8696411
methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3435258
4-cyano-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850647
N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 4111203
N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 43984423

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide (CID 4137122) is N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide is Cn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide?
The InChIKey is SPFVIGNRZTZZIQ-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H10N4O3S2/c1-19-12-5-3-10(20(22)23)7-14(12)25-16(19)18-15(21)9-2-4-11-13(6-9)24-8-17-11/h2-8H,1H3/b18-16-.
What are the key properties of N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide?
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide has a molecular weight of 370.42 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 4137122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).