4-[[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide

C16H13N5O5S2 — CID 66553053

IUPAC4-[[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N5O5S2/c17-15-14(13(22)11-3-1-2-4-12(11)21(23)24)27-16(20-15)19-9-5-7-10(8-6-9)28(18,25)26/h1-8H,17H2,(H,19,20)(H2,18,25,26)
InChIKeyJXJHPQHLHQTQQI-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.26
Rot. Bonds6

About 4-[[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide

4-[[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide (PubChem CID 66553053) has the molecular formula C16H13N5O5S2 and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-[[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
PubChem CID66553053
Molecular FormulaC16H13N5O5S2
Molecular Weight419.44 g/mol
Exact Mass419.04
IUPAC Name4-[[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N5O5S2/c17-15-14(13(22)11-3-1-2-4-12(11)21(23)24)27-16(20-15)19-9-5-7-10(8-6-9)28(18,25)26/h1-8H,17H2,(H,19,20)(H2,18,25,26)
InChIKeyJXJHPQHLHQTQQI-UHFFFAOYSA-N
XLogP2.26
TPSA171.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-Amino-2-(Phenylamino)-1,3-Thiazol-5-Yl](Phenyl)methanone
CID 936046
{4-Amino-2-[(4-Chlorophenyl)amino]-1,3-Thiazol-5-Yl}(3-Nitrophenyl)methanone
CID 1484830
4-{[4-Amino-5-(4-Sulfamoylbenzoyl)-1,3-Thiazol-2-Yl]amino}benzenesulfonamide
CID 66553048
4-{[4-Amino-5-(3-Fluorobenzoyl)-1,3-Thiazol-2-Yl]amino}benzenesulfonamide
CID 66553051
4-{[4-Amino-5-(3-Aminobenzoyl)-1,3-Thiazol-2-Yl]amino}benzenesulfonamide
CID 66553071
4-{[4-Amino-5-(3-Nitrobenzoyl)-1,3-Thiazol-2-Yl]amino}benzenesulfonamide
CID 73347325
4-[(4-Amino-5-Benzoyl-1,3-Thiazol-2-Yl)amino]benzenesulfonamide
CID 73354900
[4-Amino-2-(Prop-2-En-1-Ylamino)-1,3-Thiazol-5-Yl](3-Nitrophenyl)methanone
CID 4343210
4-{[4-Amino-5-(Naphthalen-2-Ylcarbonyl)-1,3-Thiazol-2-Yl]amino}benzenesulfonamide
CID 66553068
4-{[4-Amino-5-(2-Methylbenzoyl)-1,3-Thiazol-2-Yl]amino}benzenesulfonamide
CID 66553076
4-[[4-Amino-5-[3-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 71662565
N-[4-methyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]benzamide
CID 155523257

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide (CID 66553053) is 4-[[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide is Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-[[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The InChIKey is JXJHPQHLHQTQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O5S2/c17-15-14(13(22)11-3-1-2-4-12(11)21(23)24)27-16(20-15)19-9-5-7-10(8-6-9)28(18,25)26/h1-8H,17H2,(H,19,20)(H2,18,25,26).
What are the key properties of 4-[[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
4-[[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide has a molecular weight of 419.44 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 66553053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).