3-hydroxy-4-[4-[C-methyl-N-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenyl]chromen-2-one

C29H19N3O5S — CID 139210840

IUPAC3-hydroxy-4-[4-[C-methyl-N-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenyl]chromen-2-one
SMILESCC(=NNc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(-c2c(O)c(=O)oc3ccccc23)cc1
InChIInChI=1S/C29H19N3O5S/c1-16(17-10-12-18(13-11-17)25-20-7-3-5-9-24(20)37-28(35)26(25)33)31-32-29-30-22(15-38-29)21-14-19-6-2-4-8-23(19)36-27(21)34/h2-15,33H,1H3,(H,30,32)
InChIKeyTWTMCCUYQBLRCH-UHFFFAOYSA-N
MW521.55 g/mol
LogP6.23
Rot. Bonds5

About 3-hydroxy-4-[4-[C-methyl-N-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenyl]chromen-2-one

3-hydroxy-4-[4-[C-methyl-N-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenyl]chromen-2-one (PubChem CID 139210840) has the molecular formula C29H19N3O5S and a molecular weight of 521.55 g/mol. Its IUPAC name is 3-hydroxy-4-[4-[C-methyl-N-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenyl]chromen-2-one.

Molecular Properties

Compound Name3-hydroxy-4-[4-[C-methyl-N-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenyl]chromen-2-one
PubChem CID139210840
Molecular FormulaC29H19N3O5S
Molecular Weight521.55 g/mol
Exact Mass521.10
IUPAC Name3-hydroxy-4-[4-[C-methyl-N-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenyl]chromen-2-one
SMILESCC(=NNc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(-c2c(O)c(=O)oc3ccccc23)cc1
InChIInChI=1S/C29H19N3O5S/c1-16(17-10-12-18(13-11-17)25-20-7-3-5-9-24(20)37-28(35)26(25)33)31-32-29-30-22(15-38-29)21-14-19-6-2-4-8-23(19)36-27(21)34/h2-15,33H,1H3,(H,30,32)
InChIKeyTWTMCCUYQBLRCH-UHFFFAOYSA-N
XLogP6.23
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[4-[C-methyl-N-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenyl]chromen-2-one?
The IUPAC name of 3-hydroxy-4-[4-[C-methyl-N-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenyl]chromen-2-one (CID 139210840) is 3-hydroxy-4-[4-[C-methyl-N-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenyl]chromen-2-one.
What is the SMILES notation for 3-hydroxy-4-[4-[C-methyl-N-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenyl]chromen-2-one?
The canonical SMILES for 3-hydroxy-4-[4-[C-methyl-N-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenyl]chromen-2-one is CC(=NNc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(-c2c(O)c(=O)oc3ccccc23)cc1.
What is the InChIKey of 3-hydroxy-4-[4-[C-methyl-N-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenyl]chromen-2-one?
The InChIKey is TWTMCCUYQBLRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O5S/c1-16(17-10-12-18(13-11-17)25-20-7-3-5-9-24(20)37-28(35)26(25)33)31-32-29-30-22(15-38-29)21-14-19-6-2-4-8-23(19)36-27(21)34/h2-15,33H,1H3,(H,30,32).
What are the key properties of 3-hydroxy-4-[4-[C-methyl-N-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenyl]chromen-2-one?
3-hydroxy-4-[4-[C-methyl-N-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenyl]chromen-2-one has a molecular weight of 521.55 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[4-[C-methyl-N-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenyl]chromen-2-one is sourced from PubChem (CID 139210840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).