1-(1,3-benzothiazol-2-yl)-3-(3-chloro-2-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one

C23H21ClN4OS — CID 30328867

IUPAC1-(1,3-benzothiazol-2-yl)-3-(3-chloro-2-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCc1c(Cl)cccc1Nc1nn(-c2nc3ccccc3s2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H21ClN4OS/c1-13-14(24)7-6-9-15(13)25-21-20-17(11-23(2,3)12-18(20)29)28(27-21)22-26-16-8-4-5-10-19(16)30-22/h4-10H,11-12H2,1-3H3,(H,25,27)
InChIKeyNGRCWZUMGJPDPZ-UHFFFAOYSA-N
MW436.97 g/mol
LogP6.34
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-3-(3-chloro-2-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one

1-(1,3-benzothiazol-2-yl)-3-(3-chloro-2-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 30328867) has the molecular formula C23H21ClN4OS and a molecular weight of 436.97 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(3-chloro-2-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(3-chloro-2-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID30328867
Molecular FormulaC23H21ClN4OS
Molecular Weight436.97 g/mol
Exact Mass436.11
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(3-chloro-2-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCc1c(Cl)cccc1Nc1nn(-c2nc3ccccc3s2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H21ClN4OS/c1-13-14(24)7-6-9-15(13)25-21-20-17(11-23(2,3)12-18(20)29)28(27-21)22-26-16-8-4-5-10-19(16)30-22/h4-10H,11-12H2,1-3H3,(H,25,27)
InChIKeyNGRCWZUMGJPDPZ-UHFFFAOYSA-N
XLogP6.34
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.97
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(3-chloro-2-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(3-chloro-2-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 30328867) is 1-(1,3-benzothiazol-2-yl)-3-(3-chloro-2-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(3-chloro-2-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(3-chloro-2-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one is Cc1c(Cl)cccc1Nc1nn(-c2nc3ccccc3s2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(3-chloro-2-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is NGRCWZUMGJPDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4OS/c1-13-14(24)7-6-9-15(13)25-21-20-17(11-23(2,3)12-18(20)29)28(27-21)22-26-16-8-4-5-10-19(16)30-22/h4-10H,11-12H2,1-3H3,(H,25,27).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(3-chloro-2-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one?
1-(1,3-benzothiazol-2-yl)-3-(3-chloro-2-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one has a molecular weight of 436.97 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-(3-chloro-2-methylanilino)-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 30328867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).