[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate

C29H17Cl2N3O4S — CID 23802710

IUPAC[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
SMILESO=C(COC(=O)c1cccc2cccc(-c3nc4ccccc4o3)c12)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C29H17Cl2N3O4S/c30-20-12-11-17(13-21(20)31)23-15-39-29(33-23)34-25(35)14-37-28(36)19-8-4-6-16-5-3-7-18(26(16)19)27-32-22-9-1-2-10-24(22)38-27/h1-13,15H,14H2,(H,33,34,35)
InChIKeyVGCNPSQPTMALHF-UHFFFAOYSA-N
MW574.45 g/mol
LogP7.87
Rot. Bonds6

About [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate

[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate (PubChem CID 23802710) has the molecular formula C29H17Cl2N3O4S and a molecular weight of 574.45 g/mol. Its IUPAC name is [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
PubChem CID23802710
Molecular FormulaC29H17Cl2N3O4S
Molecular Weight574.45 g/mol
Exact Mass573.03
IUPAC Name[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
SMILESO=C(COC(=O)c1cccc2cccc(-c3nc4ccccc4o3)c12)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C29H17Cl2N3O4S/c30-20-12-11-17(13-21(20)31)23-15-39-29(33-23)34-25(35)14-37-28(36)19-8-4-6-16-5-3-7-18(26(16)19)27-32-22-9-1-2-10-24(22)38-27/h1-13,15H,14H2,(H,33,34,35)
InChIKeyVGCNPSQPTMALHF-UHFFFAOYSA-N
XLogP7.87
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.45
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23802704
[2-(4-chloroanilino)-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23943505
[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate
CID 23773560
[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23943727
[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23943968
[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate
CID 23971636
2-bromo-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 63678715
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
CID 23880378
[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enoate
CID 7981061
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23904875
4-[[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxyacetyl]amino]benzoic acid
CID 23859806
[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 2-methylbenzoate
CID 23989459

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate?
The IUPAC name of [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate (CID 23802710) is [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate.
What is the SMILES notation for [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate?
The canonical SMILES for [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate is O=C(COC(=O)c1cccc2cccc(-c3nc4ccccc4o3)c12)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate?
The InChIKey is VGCNPSQPTMALHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Cl2N3O4S/c30-20-12-11-17(13-21(20)31)23-15-39-29(33-23)34-25(35)14-37-28(36)19-8-4-6-16-5-3-7-18(26(16)19)27-32-22-9-1-2-10-24(22)38-27/h1-13,15H,14H2,(H,33,34,35).
What are the key properties of [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate?
[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate has a molecular weight of 574.45 g/mol, XLogP of 7.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate is sourced from PubChem (CID 23802710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).