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

C18H14N4O3S2 — CID 43985054

IUPACN-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
SMILESCCCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H14N4O3S2/c1-2-7-21-14-6-4-12(22(24)25)9-16(14)27-18(21)20-17(23)11-3-5-13-15(8-11)26-10-19-13/h3-6,8-10H,2,7H2,1H3/b20-18-
InChIKeyPQKHTEFWHQDWFU-ZZEZOPTASA-N
MW398.47 g/mol
LogP4.37
Rot. Bonds4

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

N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide (PubChem CID 43985054) has the molecular formula C18H14N4O3S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
PubChem CID43985054
Molecular FormulaC18H14N4O3S2
Molecular Weight398.47 g/mol
Exact Mass398.05
IUPAC NameN-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
SMILESCCCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H14N4O3S2/c1-2-7-21-14-6-4-12(22(24)25)9-16(14)27-18(21)20-17(23)11-3-5-13-15(8-11)26-10-19-13/h3-6,8-10H,2,7H2,1H3/b20-18-
InChIKeyPQKHTEFWHQDWFU-ZZEZOPTASA-N
XLogP4.37
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.37
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-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 4137122
ethyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4638667
N-(3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 41006437
N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 43984423
4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 8612961
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 43984449
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540732
methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3435258
2,4-dimethyl-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985060
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984994
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 43984817
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7540750

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide (CID 43985054) is N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide is CCCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide?
The InChIKey is PQKHTEFWHQDWFU-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H14N4O3S2/c1-2-7-21-14-6-4-12(22(24)25)9-16(14)27-18(21)20-17(23)11-3-5-13-15(8-11)26-10-19-13/h3-6,8-10H,2,7H2,1H3/b20-18-.
What are the key properties of N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide?
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 43985054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).