[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]carbamic acid

C18H17N3O5S2 — CID 71225551

IUPAC[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]carbamic acid
SMILESO=C(O)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H17N3O5S2/c22-18(23)20-15(10-12-6-8-14(9-7-12)21-28(24,25)26)17-19-16(11-27-17)13-4-2-1-3-5-13/h1-9,11,15,20-21H,10H2,(H,22,23)(H,24,25,26)
InChIKeyKRTWSPUPAHGNHR-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.58
Rot. Bonds7

About [1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]carbamic acid

[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]carbamic acid (PubChem CID 71225551) has the molecular formula C18H17N3O5S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is [1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]carbamic acid
PubChem CID71225551
Molecular FormulaC18H17N3O5S2
Molecular Weight419.48 g/mol
Exact Mass419.06
IUPAC Name[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]carbamic acid
SMILESO=C(O)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H17N3O5S2/c22-18(23)20-15(10-12-6-8-14(9-7-12)21-28(24,25)26)17-19-16(11-27-17)13-4-2-1-3-5-13/h1-9,11,15,20-21H,10H2,(H,22,23)(H,24,25,26)
InChIKeyKRTWSPUPAHGNHR-UHFFFAOYSA-N
XLogP3.58
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66767026
[4,4-dimethyl-1-oxo-3-phenyl-1-[[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]amino]pentan-2-yl]-methylcarbamic acid
CID 175296364
[4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 46864639
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66695065
[4-[(2S)-2-[[(2S)-2-benzyl-3-ethoxy-3-oxopropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815594
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-[(3-methoxy-3-oxopropanoyl)amino]-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 68696673
[4-[2-(2,2-dimethylpropanoylamino)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 66695061
[4-[(2S)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 66704890
[4-[2-[(2-benzyl-3-methoxy-3-oxopropanoyl)amino]-2-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 68717275
2-bromo-1-phenylethanone;tert-butyl N-[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamate;bis(tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate);methane;[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 157425340
amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonate
CID 174692267
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-fluorophenyl)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66704689

Frequently Asked Questions

What is the IUPAC name of [1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]carbamic acid?
The IUPAC name of [1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]carbamic acid (CID 71225551) is [1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]carbamic acid.
What is the SMILES notation for [1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]carbamic acid?
The canonical SMILES for [1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]carbamic acid is O=C(O)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of [1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]carbamic acid?
The InChIKey is KRTWSPUPAHGNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S2/c22-18(23)20-15(10-12-6-8-14(9-7-12)21-28(24,25)26)17-19-16(11-27-17)13-4-2-1-3-5-13/h1-9,11,15,20-21H,10H2,(H,22,23)(H,24,25,26).
What are the key properties of [1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]carbamic acid?
[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]carbamic acid has a molecular weight of 419.48 g/mol, XLogP of 3.58, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 71225551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).