3-[4-hydroxy-2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1,3-thiazol-5-yl]-5-methoxyindol-2-one

C20H13N5O4S2 — CID 155816925

IUPAC3-[4-hydroxy-2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1,3-thiazol-5-yl]-5-methoxyindol-2-one
SMILESCOc1ccc2c(c1)=C(c1sc(Nc3nnc(-c4ccc(O)cc4)s3)nc1O)C(=O)N=2
InChIInChI=1S/C20H13N5O4S2/c1-29-11-6-7-13-12(8-11)14(16(27)21-13)15-17(28)22-19(30-15)23-20-25-24-18(31-20)9-2-4-10(26)5-3-9/h2-8,26,28H,1H3,(H,22,23,25)
InChIKeySEBXFJBUWNOWQV-UHFFFAOYSA-N
MW451.49 g/mol
LogP2.18
Rot. Bonds5

About 3-[4-hydroxy-2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1,3-thiazol-5-yl]-5-methoxyindol-2-one

3-[4-hydroxy-2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1,3-thiazol-5-yl]-5-methoxyindol-2-one (PubChem CID 155816925) has the molecular formula C20H13N5O4S2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-[4-hydroxy-2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1,3-thiazol-5-yl]-5-methoxyindol-2-one.

Molecular Properties

Compound Name3-[4-hydroxy-2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1,3-thiazol-5-yl]-5-methoxyindol-2-one
PubChem CID155816925
Molecular FormulaC20H13N5O4S2
Molecular Weight451.49 g/mol
Exact Mass451.04
IUPAC Name3-[4-hydroxy-2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1,3-thiazol-5-yl]-5-methoxyindol-2-one
SMILESCOc1ccc2c(c1)=C(c1sc(Nc3nnc(-c4ccc(O)cc4)s3)nc1O)C(=O)N=2
InChIInChI=1S/C20H13N5O4S2/c1-29-11-6-7-13-12(8-11)14(16(27)21-13)15-17(28)22-19(30-15)23-20-25-24-18(31-20)9-2-4-10(26)5-3-9/h2-8,26,28H,1H3,(H,22,23,25)
InChIKeySEBXFJBUWNOWQV-UHFFFAOYSA-N
XLogP2.18
TPSA129.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1,3-thiazol-5-yl]-5-methoxyindol-2-one?
The IUPAC name of 3-[4-hydroxy-2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1,3-thiazol-5-yl]-5-methoxyindol-2-one (CID 155816925) is 3-[4-hydroxy-2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1,3-thiazol-5-yl]-5-methoxyindol-2-one.
What is the SMILES notation for 3-[4-hydroxy-2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1,3-thiazol-5-yl]-5-methoxyindol-2-one?
The canonical SMILES for 3-[4-hydroxy-2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1,3-thiazol-5-yl]-5-methoxyindol-2-one is COc1ccc2c(c1)=C(c1sc(Nc3nnc(-c4ccc(O)cc4)s3)nc1O)C(=O)N=2.
What is the InChIKey of 3-[4-hydroxy-2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1,3-thiazol-5-yl]-5-methoxyindol-2-one?
The InChIKey is SEBXFJBUWNOWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O4S2/c1-29-11-6-7-13-12(8-11)14(16(27)21-13)15-17(28)22-19(30-15)23-20-25-24-18(31-20)9-2-4-10(26)5-3-9/h2-8,26,28H,1H3,(H,22,23,25).
What are the key properties of 3-[4-hydroxy-2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1,3-thiazol-5-yl]-5-methoxyindol-2-one?
3-[4-hydroxy-2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1,3-thiazol-5-yl]-5-methoxyindol-2-one has a molecular weight of 451.49 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1,3-thiazol-5-yl]-5-methoxyindol-2-one is sourced from PubChem (CID 155816925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).