3-[3-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)imino-1,3-thiazol-5-yl]-5-chloroindol-2-one

C26H18ClN5O3S — CID 155812755

IUPAC3-[3-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)imino-1,3-thiazol-5-yl]-5-chloroindol-2-one
SMILESCOc1ccc(/N=c2\sc(C3=c4cc(Cl)ccc4=NC3=O)c(O)n2Cc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C26H18ClN5O3S/c1-35-16-9-7-15(8-10-16)28-26-32(13-21-29-19-4-2-3-5-20(19)30-21)25(34)23(36-26)22-17-12-14(27)6-11-18(17)31-24(22)33/h2-12,34H,13H2,1H3,(H,29,30)/b28-26-
InChIKeyNSZWYHUVMXJKQG-SGEDCAFJSA-N
MW515.98 g/mol
LogP3.43
Rot. Bonds5

About 3-[3-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)imino-1,3-thiazol-5-yl]-5-chloroindol-2-one

3-[3-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)imino-1,3-thiazol-5-yl]-5-chloroindol-2-one (PubChem CID 155812755) has the molecular formula C26H18ClN5O3S and a molecular weight of 515.98 g/mol. Its IUPAC name is 3-[3-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)imino-1,3-thiazol-5-yl]-5-chloroindol-2-one.

Molecular Properties

Compound Name3-[3-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)imino-1,3-thiazol-5-yl]-5-chloroindol-2-one
PubChem CID155812755
Molecular FormulaC26H18ClN5O3S
Molecular Weight515.98 g/mol
Exact Mass515.08
IUPAC Name3-[3-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)imino-1,3-thiazol-5-yl]-5-chloroindol-2-one
SMILESCOc1ccc(/N=c2\sc(C3=c4cc(Cl)ccc4=NC3=O)c(O)n2Cc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C26H18ClN5O3S/c1-35-16-9-7-15(8-10-16)28-26-32(13-21-29-19-4-2-3-5-20(19)30-21)25(34)23(36-26)22-17-12-14(27)6-11-18(17)31-24(22)33/h2-12,34H,13H2,1H3,(H,29,30)/b28-26-
InChIKeyNSZWYHUVMXJKQG-SGEDCAFJSA-N
XLogP3.43
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.98
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)imino-1,3-thiazol-5-yl]-5-chloroindol-2-one?
The IUPAC name of 3-[3-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)imino-1,3-thiazol-5-yl]-5-chloroindol-2-one (CID 155812755) is 3-[3-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)imino-1,3-thiazol-5-yl]-5-chloroindol-2-one.
What is the SMILES notation for 3-[3-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)imino-1,3-thiazol-5-yl]-5-chloroindol-2-one?
The canonical SMILES for 3-[3-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)imino-1,3-thiazol-5-yl]-5-chloroindol-2-one is COc1ccc(/N=c2\sc(C3=c4cc(Cl)ccc4=NC3=O)c(O)n2Cc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 3-[3-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)imino-1,3-thiazol-5-yl]-5-chloroindol-2-one?
The InChIKey is NSZWYHUVMXJKQG-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H18ClN5O3S/c1-35-16-9-7-15(8-10-16)28-26-32(13-21-29-19-4-2-3-5-20(19)30-21)25(34)23(36-26)22-17-12-14(27)6-11-18(17)31-24(22)33/h2-12,34H,13H2,1H3,(H,29,30)/b28-26-.
What are the key properties of 3-[3-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)imino-1,3-thiazol-5-yl]-5-chloroindol-2-one?
3-[3-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)imino-1,3-thiazol-5-yl]-5-chloroindol-2-one has a molecular weight of 515.98 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)imino-1,3-thiazol-5-yl]-5-chloroindol-2-one is sourced from PubChem (CID 155812755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).