4-bromo-1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methylpyrazole-5-carboxylic acid

C16H10BrCl2N3O2S2 — CID 134578253

IUPAC4-bromo-1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methylpyrazole-5-carboxylic acid
SMILESCc1nn(-c2nc3c(s2)SC(C)c2cc(Cl)c(Cl)cc2-3)c(C(=O)O)c1Br
InChIInChI=1S/C16H10BrCl2N3O2S2/c1-5-11(17)13(14(23)24)22(21-5)16-20-12-8-4-10(19)9(18)3-7(8)6(2)25-15(12)26-16/h3-4,6H,1-2H3,(H,23,24)
InChIKeyMSHYRKQDPBYAPU-UHFFFAOYSA-N
MW491.22 g/mol
LogP6.24
Rot. Bonds2

About 4-bromo-1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methylpyrazole-5-carboxylic acid

4-bromo-1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methylpyrazole-5-carboxylic acid (PubChem CID 134578253) has the molecular formula C16H10BrCl2N3O2S2 and a molecular weight of 491.22 g/mol. Its IUPAC name is 4-bromo-1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methylpyrazole-5-carboxylic acid
PubChem CID134578253
Molecular FormulaC16H10BrCl2N3O2S2
Molecular Weight491.22 g/mol
Exact Mass488.88
IUPAC Name4-bromo-1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methylpyrazole-5-carboxylic acid
SMILESCc1nn(-c2nc3c(s2)SC(C)c2cc(Cl)c(Cl)cc2-3)c(C(=O)O)c1Br
InChIInChI=1S/C16H10BrCl2N3O2S2/c1-5-11(17)13(14(23)24)22(21-5)16-20-12-8-4-10(19)9(18)3-7(8)6(2)25-15(12)26-16/h3-4,6H,1-2H3,(H,23,24)
InChIKeyMSHYRKQDPBYAPU-UHFFFAOYSA-N
XLogP6.24
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.22
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methylpyrazole-5-carboxylic acid (CID 134578253) is 4-bromo-1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methylpyrazole-5-carboxylic acid is Cc1nn(-c2nc3c(s2)SC(C)c2cc(Cl)c(Cl)cc2-3)c(C(=O)O)c1Br.
What is the InChIKey of 4-bromo-1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methylpyrazole-5-carboxylic acid?
The InChIKey is MSHYRKQDPBYAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrCl2N3O2S2/c1-5-11(17)13(14(23)24)22(21-5)16-20-12-8-4-10(19)9(18)3-7(8)6(2)25-15(12)26-16/h3-4,6H,1-2H3,(H,23,24).
What are the key properties of 4-bromo-1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methylpyrazole-5-carboxylic acid?
4-bromo-1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methylpyrazole-5-carboxylic acid has a molecular weight of 491.22 g/mol, XLogP of 6.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 134578253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).