N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide

C14H8N4O4S — CID 41180005

IUPACN-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccno2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H8N4O4S/c1-2-7-17-10-4-3-9(18(20)21)8-12(10)23-14(17)16-13(19)11-5-6-15-22-11/h1,3-6,8H,7H2/b16-14-
InChIKeyOBZWNEQBCBVCHN-PEZBUJJGSA-N
MW328.31 g/mol
LogP1.97
Rot. Bonds3

About N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide

N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide (PubChem CID 41180005) has the molecular formula C14H8N4O4S and a molecular weight of 328.31 g/mol. Its IUPAC name is N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
PubChem CID41180005
Molecular FormulaC14H8N4O4S
Molecular Weight328.31 g/mol
Exact Mass328.03
IUPAC NameN-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccno2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H8N4O4S/c1-2-7-17-10-4-3-9(18(20)21)8-12(10)23-14(17)16-13(19)11-5-6-15-22-11/h1,3-6,8H,7H2/b16-14-
InChIKeyOBZWNEQBCBVCHN-PEZBUJJGSA-N
XLogP1.97
TPSA103.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 51.97
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
CID 16880091
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1,2-oxazole-5-carboxamide
CID 41180126
ethyl 2-[6-nitro-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41149741
5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 4206222
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614
4-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4171602
4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3633068
2,5-dimethyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-3-carboxamide
CID 43945756
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 4584036
3,4-dimethoxy-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4192810
3-methylsulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40694972
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide
CID 43945162

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide (CID 41180005) is N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide is C#CCn1/c(=N/C(=O)c2ccno2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide?
The InChIKey is OBZWNEQBCBVCHN-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H8N4O4S/c1-2-7-17-10-4-3-9(18(20)21)8-12(10)23-14(17)16-13(19)11-5-6-15-22-11/h1,3-6,8H,7H2/b16-14-.
What are the key properties of N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide?
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide has a molecular weight of 328.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 41180005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).