[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-prop-2-enoxypropan-2-yl]carbamic acid

C16H17N3O4S — CID 166682037

IUPAC[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-prop-2-enoxypropan-2-yl]carbamic acid
SMILESC=CCOC[C@H](NC(=O)O)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H17N3O4S/c1-2-8-23-9-12(18-16(21)22)14(20)19-15-17-13(10-24-15)11-6-4-3-5-7-11/h2-7,10,12,18H,1,8-9H2,(H,21,22)(H,17,19,20)/t12-/m0/s1
InChIKeyNOURWSLBVZNNTO-LBPRGKRZSA-N
MW347.40 g/mol
LogP2.59
Rot. Bonds8

About [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-prop-2-enoxypropan-2-yl]carbamic acid

[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-prop-2-enoxypropan-2-yl]carbamic acid (PubChem CID 166682037) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-prop-2-enoxypropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-prop-2-enoxypropan-2-yl]carbamic acid
PubChem CID166682037
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-prop-2-enoxypropan-2-yl]carbamic acid
SMILESC=CCOC[C@H](NC(=O)O)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H17N3O4S/c1-2-8-23-9-12(18-16(21)22)14(20)19-15-17-13(10-24-15)11-6-4-3-5-7-11/h2-7,10,12,18H,1,8-9H2,(H,21,22)(H,17,19,20)/t12-/m0/s1
InChIKeyNOURWSLBVZNNTO-LBPRGKRZSA-N
XLogP2.59
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid
CID 155026659
(2S)-2-amino-N-(4-phenyl-1,3-thiazol-2-yl)propanamide;hydrochloride
CID 153333164
2-methyl-3-(methylamino)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 119670232
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
2-amino-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 139386677
2-(4-phenylphenoxy)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 19197557
N-[(2S)-4-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzamide
CID 139386620
tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]benzoate
CID 170311176
benzyl N-[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 1103584
[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] acetate
CID 3132918
(2S)-2-amino-N-(4-phenyl-1,3-thiazol-2-yl)pentanamide
CID 139370957
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4037372

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-prop-2-enoxypropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-prop-2-enoxypropan-2-yl]carbamic acid (CID 166682037) is [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-prop-2-enoxypropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-prop-2-enoxypropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-prop-2-enoxypropan-2-yl]carbamic acid is C=CCOC[C@H](NC(=O)O)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-prop-2-enoxypropan-2-yl]carbamic acid?
The InChIKey is NOURWSLBVZNNTO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-2-8-23-9-12(18-16(21)22)14(20)19-15-17-13(10-24-15)11-6-4-3-5-7-11/h2-7,10,12,18H,1,8-9H2,(H,21,22)(H,17,19,20)/t12-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-prop-2-enoxypropan-2-yl]carbamic acid?
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-prop-2-enoxypropan-2-yl]carbamic acid has a molecular weight of 347.40 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-3-prop-2-enoxypropan-2-yl]carbamic acid is sourced from PubChem (CID 166682037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).