ethane;methyl 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoate

C20H21BrN2O3S2 — CID 167475519

IUPACethane;methyl 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoate
SMILESCC.COC(=O)c1ccc(NSc2cnc(-c3ccc(Br)cc3)s2)c(OC)c1
InChIInChI=1S/C18H15BrN2O3S2.C2H6/c1-23-15-9-12(18(22)24-2)5-8-14(15)21-26-16-10-20-17(25-16)11-3-6-13(19)7-4-11;1-2/h3-10,21H,1-2H3;1-2H3
InChIKeySYPTZUOKQNRCPN-UHFFFAOYSA-N
MW481.44 g/mol
LogP6.51
Rot. Bonds6

About ethane;methyl 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoate

ethane;methyl 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoate (PubChem CID 167475519) has the molecular formula C20H21BrN2O3S2 and a molecular weight of 481.44 g/mol. Its IUPAC name is ethane;methyl 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoate.

Molecular Properties

Compound Nameethane;methyl 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoate
PubChem CID167475519
Molecular FormulaC20H21BrN2O3S2
Molecular Weight481.44 g/mol
Exact Mass480.02
IUPAC Nameethane;methyl 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoate
SMILESCC.COC(=O)c1ccc(NSc2cnc(-c3ccc(Br)cc3)s2)c(OC)c1
InChIInChI=1S/C18H15BrN2O3S2.C2H6/c1-23-15-9-12(18(22)24-2)5-8-14(15)21-26-16-10-20-17(25-16)11-3-6-13(19)7-4-11;1-2/h3-10,21H,1-2H3;1-2H3
InChIKeySYPTZUOKQNRCPN-UHFFFAOYSA-N
XLogP6.51
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.44
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476656
ethyl 3-ethoxy-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoate
CID 167476829
N-cyclopropylsulfonyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzamide
CID 167476363
methyl 6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]naphthalene-2-carboxylate
CID 167475863
2-chloro-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-5-methoxybenzoic acid
CID 167475530
methyl 4-[(4-bromo-3-fluorophenyl)sulfanylamino]-3-methoxybenzoate
CID 167475303
methyl 4-[(2-chloro-1,3-benzothiazol-5-yl)sulfanylamino]-3-methoxybenzoate
CID 167476050
methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate
CID 43730509
methyl 4-[5-(aminomethyl)-1,3-thiazol-2-yl]benzoate
CID 126697356
2-(4-bromophenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)thiophene
CID 175564414
4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476539
2-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoic acid
CID 167475840

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoate?
The IUPAC name of ethane;methyl 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoate (CID 167475519) is ethane;methyl 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoate.
What is the SMILES notation for ethane;methyl 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoate?
The canonical SMILES for ethane;methyl 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoate is CC.COC(=O)c1ccc(NSc2cnc(-c3ccc(Br)cc3)s2)c(OC)c1.
What is the InChIKey of ethane;methyl 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoate?
The InChIKey is SYPTZUOKQNRCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3S2.C2H6/c1-23-15-9-12(18(22)24-2)5-8-14(15)21-26-16-10-20-17(25-16)11-3-6-13(19)7-4-11;1-2/h3-10,21H,1-2H3;1-2H3.
What are the key properties of ethane;methyl 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoate?
ethane;methyl 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoate has a molecular weight of 481.44 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoate is sourced from PubChem (CID 167475519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).