N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)-4-[4-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamoyl)phenoxy]benzamide

C34H22N4O3S4 — CID 5154304

IUPACN-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)-4-[4-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamoyl)phenoxy]benzamide
SMILESO=C(Nc1nc2c(s1)CSc1ccccc1-2)c1ccc(Oc2ccc(C(=O)Nc3nc4c(s3)CSc3ccccc3-4)cc2)cc1
InChIInChI=1S/C34H22N4O3S4/c39-31(37-33-35-29-23-5-1-3-7-25(23)42-17-27(29)44-33)19-9-13-21(14-10-19)41-22-15-11-20(12-16-22)32(40)38-34-36-30-24-6-2-4-8-26(24)43-18-28(30)45-34/h1-16H,17-18H2,(H,35,37,39)(H,36,38,40)
InChIKeyQABYWOGMIQEVIK-UHFFFAOYSA-N
MW662.84 g/mol
LogP9.44
Rot. Bonds6

About N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)-4-[4-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamoyl)phenoxy]benzamide

N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)-4-[4-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamoyl)phenoxy]benzamide (PubChem CID 5154304) has the molecular formula C34H22N4O3S4 and a molecular weight of 662.84 g/mol. Its IUPAC name is N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)-4-[4-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamoyl)phenoxy]benzamide.

Molecular Properties

Compound NameN-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)-4-[4-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamoyl)phenoxy]benzamide
PubChem CID5154304
Molecular FormulaC34H22N4O3S4
Molecular Weight662.84 g/mol
Exact Mass662.06
IUPAC NameN-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)-4-[4-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamoyl)phenoxy]benzamide
SMILESO=C(Nc1nc2c(s1)CSc1ccccc1-2)c1ccc(Oc2ccc(C(=O)Nc3nc4c(s3)CSc3ccccc3-4)cc2)cc1
InChIInChI=1S/C34H22N4O3S4/c39-31(37-33-35-29-23-5-1-3-7-25(23)42-17-27(29)44-33)19-9-13-21(14-10-19)41-22-15-11-20(12-16-22)32(40)38-34-36-30-24-6-2-4-8-26(24)43-18-28(30)45-34/h1-16H,17-18H2,(H,35,37,39)(H,36,38,40)
InChIKeyQABYWOGMIQEVIK-UHFFFAOYSA-N
XLogP9.44
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.84
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3,5-dimethoxy-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide
CID 5060191
3-fluoro-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide
CID 3290409
3,4,5-trimethoxy-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide
CID 4279938
4-(diethylsulfamoyl)-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide
CID 4294898
4-(azepan-1-ylsulfonyl)-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide
CID 3602415
4-[methyl(phenyl)sulfamoyl]-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide
CID 3346908
N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)-1,2-oxazole-5-carboxamide
CID 18587269
2-(2,4-dimethylphenyl)-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)acetamide
CID 8670561
4-benzoyl-N-(4H-chromeno[4,3-d][1,3]thiazol-2-yl)benzamide
CID 4557200
N-(4H-chromeno[4,3-d][1,3]thiazol-2-yl)-4-phenylbenzamide
CID 4583151
1-(4-methoxyphenyl)sulfonyl-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)piperidine-3-carboxamide
CID 16829204
N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-4-[4-[[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]benzamide
CID 4671588

Frequently Asked Questions

What is the IUPAC name of N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)-4-[4-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamoyl)phenoxy]benzamide?
The IUPAC name of N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)-4-[4-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamoyl)phenoxy]benzamide (CID 5154304) is N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)-4-[4-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamoyl)phenoxy]benzamide.
What is the SMILES notation for N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)-4-[4-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamoyl)phenoxy]benzamide?
The canonical SMILES for N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)-4-[4-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamoyl)phenoxy]benzamide is O=C(Nc1nc2c(s1)CSc1ccccc1-2)c1ccc(Oc2ccc(C(=O)Nc3nc4c(s3)CSc3ccccc3-4)cc2)cc1.
What is the InChIKey of N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)-4-[4-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamoyl)phenoxy]benzamide?
The InChIKey is QABYWOGMIQEVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N4O3S4/c39-31(37-33-35-29-23-5-1-3-7-25(23)42-17-27(29)44-33)19-9-13-21(14-10-19)41-22-15-11-20(12-16-22)32(40)38-34-36-30-24-6-2-4-8-26(24)43-18-28(30)45-34/h1-16H,17-18H2,(H,35,37,39)(H,36,38,40).
What are the key properties of N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)-4-[4-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamoyl)phenoxy]benzamide?
N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)-4-[4-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamoyl)phenoxy]benzamide has a molecular weight of 662.84 g/mol, XLogP of 9.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)-4-[4-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamoyl)phenoxy]benzamide is sourced from PubChem (CID 5154304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).