3,3-dichloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoic acid;hydrochloride

C11H13Cl3N2O4S — CID 88691310

IUPAC3,3-dichloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoic acid;hydrochloride
SMILESCC(C)(C)OC(=O)Nc1nc(C(C(=O)O)=C(Cl)Cl)cs1.Cl
InChIInChI=1S/C11H12Cl2N2O4S.ClH/c1-11(2,3)19-10(18)15-9-14-5(4-20-9)6(7(12)13)8(16)17;/h4H,1-3H3,(H,16,17)(H,14,15,18);1H
InChIKeySMIZSSNFJXHPKV-UHFFFAOYSA-N
MW375.66 g/mol
LogP4.14
Rot. Bonds3

About 3,3-dichloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoic acid;hydrochloride

3,3-dichloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoic acid;hydrochloride (PubChem CID 88691310) has the molecular formula C11H13Cl3N2O4S and a molecular weight of 375.66 g/mol. Its IUPAC name is 3,3-dichloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name3,3-dichloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoic acid;hydrochloride
PubChem CID88691310
Molecular FormulaC11H13Cl3N2O4S
Molecular Weight375.66 g/mol
Exact Mass373.97
IUPAC Name3,3-dichloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoic acid;hydrochloride
SMILESCC(C)(C)OC(=O)Nc1nc(C(C(=O)O)=C(Cl)Cl)cs1.Cl
InChIInChI=1S/C11H12Cl2N2O4S.ClH/c1-11(2,3)19-10(18)15-9-14-5(4-20-9)6(7(12)13)8(16)17;/h4H,1-3H3,(H,16,17)(H,14,15,18);1H
InChIKeySMIZSSNFJXHPKV-UHFFFAOYSA-N
XLogP4.14
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.66
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobut-2-enoic acid
CID 154331598
tert-butyl N-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]carbamate
CID 134297257
(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid
CID 10334852
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
CID 133058956
tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate
CID 88680289
(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-methylsulfanylbut-2-enoic acid
CID 10042292
2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
CID 90693174
(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 19067212
tert-butyl N-[4-[(Z)-C-carbonochloridoyl-N-[1-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate
CID 155179392
tert-butyl N-(4-propan-2-yl-1,3-thiazol-2-yl)carbamate
CID 65142790
2-(methoxycarbonylamino)-1,3-thiazole-4-carboxylic acid
CID 86670247
(Z)-4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enoic acid
CID 10043598

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoic acid;hydrochloride?
The IUPAC name of 3,3-dichloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoic acid;hydrochloride (CID 88691310) is 3,3-dichloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for 3,3-dichloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for 3,3-dichloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoic acid;hydrochloride is CC(C)(C)OC(=O)Nc1nc(C(C(=O)O)=C(Cl)Cl)cs1.Cl.
What is the InChIKey of 3,3-dichloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoic acid;hydrochloride?
The InChIKey is SMIZSSNFJXHPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O4S.ClH/c1-11(2,3)19-10(18)15-9-14-5(4-20-9)6(7(12)13)8(16)17;/h4H,1-3H3,(H,16,17)(H,14,15,18);1H.
What are the key properties of 3,3-dichloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoic acid;hydrochloride?
3,3-dichloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoic acid;hydrochloride has a molecular weight of 375.66 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 88691310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).