ethyl N-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]carbamate

C16H15BrN4O3S — CID 135475005

IUPACethyl N-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]carbamate
SMILES[H]/N=C1/C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1NC(=O)OCC
InChIInChI=1S/C16H15BrN4O3S/c1-2-24-16(23)20-21-7-12(22)13(14(21)18)15-19-11(8-25-15)9-3-5-10(17)6-4-9/h3-6,8,18,22H,2,7H2,1H3,(H,20,23)/b18-14-
InChIKeyWPQXOFLSZVFECT-JXAWBTAJSA-N
MW423.29 g/mol
LogP3.80
Rot. Bonds4

About ethyl N-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]carbamate

ethyl N-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]carbamate (PubChem CID 135475005) has the molecular formula C16H15BrN4O3S and a molecular weight of 423.29 g/mol. Its IUPAC name is ethyl N-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]carbamate
PubChem CID135475005
Molecular FormulaC16H15BrN4O3S
Molecular Weight423.29 g/mol
Exact Mass422.00
IUPAC Nameethyl N-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]carbamate
SMILES[H]/N=C1/C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1NC(=O)OCC
InChIInChI=1S/C16H15BrN4O3S/c1-2-24-16(23)20-21-7-12(22)13(14(21)18)15-19-11(8-25-15)9-3-5-10(17)6-4-9/h3-6,8,18,22H,2,7H2,1H3,(H,20,23)/b18-14-
InChIKeyWPQXOFLSZVFECT-JXAWBTAJSA-N
XLogP3.80
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate
CID 136724927
1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725206
2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetic acid
CID 135534186
methyl 2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetate
CID 136725371
1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135653135
4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol
CID 135521118
N-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-nitrobenzamide
CID 135409840
4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
CID 135452249
1-cyclopropyl-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135868978
5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725335
1-[(E)-(4-bromophenyl)methylideneamino]-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135504822
2-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 135723785

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]carbamate?
The IUPAC name of ethyl N-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]carbamate (CID 135475005) is ethyl N-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]carbamate?
The canonical SMILES for ethyl N-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]carbamate is [H]/N=C1/C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1NC(=O)OCC.
What is the InChIKey of ethyl N-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]carbamate?
The InChIKey is WPQXOFLSZVFECT-JXAWBTAJSA-N. The full InChI is InChI=1S/C16H15BrN4O3S/c1-2-24-16(23)20-21-7-12(22)13(14(21)18)15-19-11(8-25-15)9-3-5-10(17)6-4-9/h3-6,8,18,22H,2,7H2,1H3,(H,20,23)/b18-14-.
What are the key properties of ethyl N-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]carbamate?
ethyl N-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]carbamate has a molecular weight of 423.29 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]carbamate is sourced from PubChem (CID 135475005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).