N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

C18H16N4O5S3 — CID 4071488

IUPACN-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H16N4O5S3/c23-17(12-3-5-14(6-4-12)30(26,27)21-7-1-2-8-21)20-18-19-15(11-29-18)16-9-13(10-28-16)22(24)25/h3-6,9-11H,1-2,7-8H2,(H,19,20,23)
InChIKeyHNLYXRPKDCKADK-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.82
Rot. Bonds6

About N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 4071488) has the molecular formula C18H16N4O5S3 and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID4071488
Molecular FormulaC18H16N4O5S3
Molecular Weight464.55 g/mol
Exact Mass464.03
IUPAC NameN-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H16N4O5S3/c23-17(12-3-5-14(6-4-12)30(26,27)21-7-1-2-8-21)20-18-19-15(11-29-18)16-9-13(10-28-16)22(24)25/h3-6,9-11H,1-2,7-8H2,(H,19,20,23)
InChIKeyHNLYXRPKDCKADK-UHFFFAOYSA-N
XLogP3.82
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
CID 3536744
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 3466044
4-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide
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CID 4501031
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CID 32622585
4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1191189
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CID 3433357
N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3621428
4-ethoxy-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 4610723
1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 16827355
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2322219
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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 4071488) is N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is O=C(Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is HNLYXRPKDCKADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S3/c23-17(12-3-5-14(6-4-12)30(26,27)21-7-1-2-8-21)20-18-19-15(11-29-18)16-9-13(10-28-16)22(24)25/h3-6,9-11H,1-2,7-8H2,(H,19,20,23).
What are the key properties of N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 464.55 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4071488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).