2,4-dimethyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazole-5-carboxamide

C16H14N4O3S2 — CID 43943494

IUPAC2,4-dimethyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazole-5-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2sc(C)nc2C)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H14N4O3S2/c1-4-7-19-12-6-5-11(20(22)23)8-13(12)25-16(19)18-15(21)14-9(2)17-10(3)24-14/h4-6,8H,1,7H2,2-3H3/b18-16-
InChIKeyLVWQKJDWJYCGGX-VLGSPTGOSA-N
MW374.45 g/mol
LogP3.61
Rot. Bonds4

About 2,4-dimethyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazole-5-carboxamide

2,4-dimethyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazole-5-carboxamide (PubChem CID 43943494) has the molecular formula C16H14N4O3S2 and a molecular weight of 374.45 g/mol. Its IUPAC name is 2,4-dimethyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazole-5-carboxamide
PubChem CID43943494
Molecular FormulaC16H14N4O3S2
Molecular Weight374.45 g/mol
Exact Mass374.05
IUPAC Name2,4-dimethyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazole-5-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2sc(C)nc2C)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H14N4O3S2/c1-4-7-19-12-6-5-11(20(22)23)8-13(12)25-16(19)18-15(21)14-9(2)17-10(3)24-14/h4-6,8H,1,7H2,2-3H3/b18-16-
InChIKeyLVWQKJDWJYCGGX-VLGSPTGOSA-N
XLogP3.61
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 43980442
4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4104058
4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40952032
2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944856
2-(4-methoxyphenoxy)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943061
3,4-diethoxy-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43943079
N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide
CID 4162516
2,3-dimethoxy-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40508397
(NZ)-4-methoxy-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937493
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide
CID 43942566
2-(4-methylsulfonylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126809
2-(5-chlorothiophen-2-yl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41340731

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2,4-dimethyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazole-5-carboxamide (CID 43943494) is 2,4-dimethyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2,4-dimethyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2,4-dimethyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazole-5-carboxamide is C=CCn1/c(=N/C(=O)c2sc(C)nc2C)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2,4-dimethyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazole-5-carboxamide?
The InChIKey is LVWQKJDWJYCGGX-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H14N4O3S2/c1-4-7-19-12-6-5-11(20(22)23)8-13(12)25-16(19)18-15(21)14-9(2)17-10(3)24-14/h4-6,8H,1,7H2,2-3H3/b18-16-.
What are the key properties of 2,4-dimethyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazole-5-carboxamide?
2,4-dimethyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazole-5-carboxamide has a molecular weight of 374.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 43943494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).