N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide

C16H10N4O7S3 — CID 5080931

IUPACN-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])s1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C16H10N4O7S3/c21-13(7-3-11-4-8-14(28-11)20(24)25)18-16-17-9-15(29-16)30(26,27)12-5-1-10(2-6-12)19(22)23/h1-9H,(H,17,18,21)
InChIKeyNRVISSRXSXWLDQ-UHFFFAOYSA-N
MW466.48 g/mol
LogP3.51
Rot. Bonds7

About N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide

N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 5080931) has the molecular formula C16H10N4O7S3 and a molecular weight of 466.48 g/mol. Its IUPAC name is N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
PubChem CID5080931
Molecular FormulaC16H10N4O7S3
Molecular Weight466.48 g/mol
Exact Mass465.97
IUPAC NameN-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])s1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C16H10N4O7S3/c21-13(7-3-11-4-8-14(28-11)20(24)25)18-16-17-9-15(29-16)30(26,27)12-5-1-10(2-6-12)19(22)23/h1-9H,(H,17,18,21)
InChIKeyNRVISSRXSXWLDQ-UHFFFAOYSA-N
XLogP3.51
TPSA162.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The IUPAC name of N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 5080931) is N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The canonical SMILES for N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])s1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The InChIKey is NRVISSRXSXWLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O7S3/c21-13(7-3-11-4-8-14(28-11)20(24)25)18-16-17-9-15(29-16)30(26,27)12-5-1-10(2-6-12)19(22)23/h1-9H,(H,17,18,21).
What are the key properties of N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide has a molecular weight of 466.48 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 5080931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).