3-[[4-(4-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one

C29H23BrN6O2S — CID 23818996

IUPAC3-[[4-(4-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one
SMILESCc1c(/N=c2\scc(-c3ccc(Br)cc3)n2N=C2C(=O)N(C)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H23BrN6O2S/c1-18-25(28(38)36(34(18)3)21-9-5-4-6-10-21)31-29-35(24(17-39-29)19-13-15-20(30)16-14-19)32-26-22-11-7-8-12-23(22)33(2)27(26)37/h4-17H,1-3H3/b31-29-,32-26?
InChIKeyIAHVCMSRRRCDGR-YKOIWPBWSA-N
MW599.51 g/mol
LogP5.24
Rot. Bonds4

About 3-[[4-(4-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one

3-[[4-(4-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one (PubChem CID 23818996) has the molecular formula C29H23BrN6O2S and a molecular weight of 599.51 g/mol. Its IUPAC name is 3-[[4-(4-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one.

Molecular Properties

Compound Name3-[[4-(4-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one
PubChem CID23818996
Molecular FormulaC29H23BrN6O2S
Molecular Weight599.51 g/mol
Exact Mass598.08
IUPAC Name3-[[4-(4-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one
SMILESCc1c(/N=c2\scc(-c3ccc(Br)cc3)n2N=C2C(=O)N(C)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H23BrN6O2S/c1-18-25(28(38)36(34(18)3)21-9-5-4-6-10-21)31-29-35(24(17-39-29)19-13-15-20(30)16-14-19)32-26-22-11-7-8-12-23(22)33(2)27(26)37/h4-17H,1-3H3/b31-29-,32-26?
InChIKeyIAHVCMSRRRCDGR-YKOIWPBWSA-N
XLogP5.24
TPSA76.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one?
The IUPAC name of 3-[[4-(4-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one (CID 23818996) is 3-[[4-(4-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one.
What is the SMILES notation for 3-[[4-(4-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one?
The canonical SMILES for 3-[[4-(4-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one is Cc1c(/N=c2\scc(-c3ccc(Br)cc3)n2N=C2C(=O)N(C)c3ccccc32)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-[[4-(4-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one?
The InChIKey is IAHVCMSRRRCDGR-YKOIWPBWSA-N. The full InChI is InChI=1S/C29H23BrN6O2S/c1-18-25(28(38)36(34(18)3)21-9-5-4-6-10-21)31-29-35(24(17-39-29)19-13-15-20(30)16-14-19)32-26-22-11-7-8-12-23(22)33(2)27(26)37/h4-17H,1-3H3/b31-29-,32-26?.
What are the key properties of 3-[[4-(4-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one?
3-[[4-(4-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one has a molecular weight of 599.51 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one is sourced from PubChem (CID 23818996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).