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

C16H11N3O5S3 — CID 4092757

IUPACN-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(C=Cc1cccs1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C16H11N3O5S3/c20-14(8-5-12-2-1-9-25-12)18-16-17-10-15(26-16)27(23,24)13-6-3-11(4-7-13)19(21)22/h1-10H,(H,17,18,20)
InChIKeyGRJGVNVQHNLOMF-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.60
Rot. Bonds6

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

N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 4092757) has the molecular formula C16H11N3O5S3 and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
PubChem CID4092757
Molecular FormulaC16H11N3O5S3
Molecular Weight421.48 g/mol
Exact Mass420.99
IUPAC NameN-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(C=Cc1cccs1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C16H11N3O5S3/c20-14(8-5-12-2-1-9-25-12)18-16-17-10-15(26-16)27(23,24)13-6-3-11(4-7-13)19(21)22/h1-10H,(H,17,18,20)
InChIKeyGRJGVNVQHNLOMF-UHFFFAOYSA-N
XLogP3.60
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 5080931
2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
CID 3542122
2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 2269968
4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 2318937
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2412653
N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 3646812
2-(4-chlorophenyl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 2202172
3-(4-methylphenyl)sulfonyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
CID 18573135
2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 3268294
3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 3879234
2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 2486533
2-(2-ethoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 3899391

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide (CID 4092757) is N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide is O=C(C=Cc1cccs1)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-thiophen-2-ylprop-2-enamide?
The InChIKey is GRJGVNVQHNLOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5S3/c20-14(8-5-12-2-1-9-25-12)18-16-17-10-15(26-16)27(23,24)13-6-3-11(4-7-13)19(21)22/h1-10H,(H,17,18,20).
What are the key properties of N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide?
N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 421.48 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 4092757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).