N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide

C16H10ClN3O4S — CID 7152811

IUPACN-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C16H10ClN3O4S/c1-3-8-19-14-9(2)10(17)4-6-12(14)25-16(19)18-15(21)11-5-7-13(24-11)20(22)23/h1,4-7H,8H2,2H3/b18-16-
InChIKeyGMDSEEBZJFOTAP-VLGSPTGOSA-N
MW375.79 g/mol
LogP3.54
Rot. Bonds3

About N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide

N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide (PubChem CID 7152811) has the molecular formula C16H10ClN3O4S and a molecular weight of 375.79 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
PubChem CID7152811
Molecular FormulaC16H10ClN3O4S
Molecular Weight375.79 g/mol
Exact Mass375.01
IUPAC NameN-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C16H10ClN3O4S/c1-3-8-19-14-9(2)10(17)4-6-12(14)25-16(19)18-15(21)11-5-7-13(24-11)20(22)23/h1,4-7H,8H2,2H3/b18-16-
InChIKeyGMDSEEBZJFOTAP-VLGSPTGOSA-N
XLogP3.54
TPSA90.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 53.54
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 4146901
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 2151357
5-chloro-N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 40885863
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7152833
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrofuran-2-carboxamide
CID 7153270
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 43946169
methyl 2-[4,6-dimethyl-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153670
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide
CID 40885790
N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 4102055
N-(7-chloro-3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 7590286
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
CID 40886250
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 43946429

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide (CID 7152811) is N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide is C#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2ccc(Cl)c(C)c21.
What is the InChIKey of N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
The InChIKey is GMDSEEBZJFOTAP-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H10ClN3O4S/c1-3-8-19-14-9(2)10(17)4-6-12(14)25-16(19)18-15(21)11-5-7-13(24-11)20(22)23/h1,4-7H,8H2,2H3/b18-16-.
What are the key properties of N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide has a molecular weight of 375.79 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 7152811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).