methyl 2-[(3-bromobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate

C14H12BrN3O3S2 — CID 2278924

IUPACmethyl 2-[(3-bromobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(Br)c2)nc1C
InChIInChI=1S/C14H12BrN3O3S2/c1-7-10(12(20)21-2)23-14(16-7)18-13(22)17-11(19)8-4-3-5-9(15)6-8/h3-6H,1-2H3,(H2,16,17,18,19,22)
InChIKeyWWPAXXYHPWPDBK-UHFFFAOYSA-N
MW414.31 g/mol
LogP3.13
Rot. Bonds3

About methyl 2-[(3-bromobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(3-bromobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2278924) has the molecular formula C14H12BrN3O3S2 and a molecular weight of 414.31 g/mol. Its IUPAC name is methyl 2-[(3-bromobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-bromobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2278924
Molecular FormulaC14H12BrN3O3S2
Molecular Weight414.31 g/mol
Exact Mass412.95
IUPAC Namemethyl 2-[(3-bromobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(Br)c2)nc1C
InChIInChI=1S/C14H12BrN3O3S2/c1-7-10(12(20)21-2)23-14(16-7)18-13(22)17-11(19)8-4-3-5-9(15)6-8/h3-6H,1-2H3,(H2,16,17,18,19,22)
InChIKeyWWPAXXYHPWPDBK-UHFFFAOYSA-N
XLogP3.13
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-methyl-2-[(3-phenylpropanoyl)amino]-1,3-thiazole-5-carboxylate
CID 2072961
Ethyl 2-{[(4-fluorophenyl)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 3921576
Ethyl 2-{[(benzoylamino)carbothioyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 782862
Ethyl 2-acetamido-4-phenylthiazole-5-carboxylate
CID 3941062
4-Methyl-2-[3-(4-methyl-benzoyl)-thioureido]-thiazole-5-carboxylic acid methyl ester
CID 739040
Methyl 4-methyl-2-({[(2-methylbenzoyl)amino]carbonothioyl}amino)-1,3-thiazole-5-carboxylate
CID 801958
[2-(4-Bromo-benzoylamino)-thiazol-4-yl]-acetic acid ethyl ester
CID 985462
Methyl 4-methyl-2-({[(3-methylbenzoyl)amino]carbothioyl}amino)-1,3-thiazole-5-carboxylate
CID 1227624
Methyl 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)-1,3-thiazole-5-carboxylate
CID 1246947
Methyl 2-({[(2-chlorobenzoyl)amino]carbonothioyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
CID 1335979
Methyl 2-({[(2-fluorobenzoyl)amino]carbonothioyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
CID 1336265
Methyl 2-{[(benzoylamino)carbonothioyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 1497846

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(3-bromobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 2278924) is methyl 2-[(3-bromobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3-bromobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3-bromobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=S)NC(=O)c2cccc(Br)c2)nc1C.
What is the InChIKey of methyl 2-[(3-bromobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WWPAXXYHPWPDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3S2/c1-7-10(12(20)21-2)23-14(16-7)18-13(22)17-11(19)8-4-3-5-9(15)6-8/h3-6H,1-2H3,(H2,16,17,18,19,22).
What are the key properties of methyl 2-[(3-bromobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[(3-bromobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 414.31 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2278924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).