3-(butylamino)-N-[(Z)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-phenoxy-5-sulfamoylbenzamide

C33H33N5O5S2 — CID 171343214

IUPAC3-(butylamino)-N-[(Z)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-phenoxy-5-sulfamoylbenzamide
SMILESCCCCNc1cc(C(=O)N/N=c2\scc(-c3ccc(OC)cc3)n2-c2ccccc2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C33H33N5O5S2/c1-3-4-19-35-28-20-24(21-30(45(34,40)41)31(28)43-27-13-9-6-10-14-27)32(39)36-37-33-38(25-11-7-5-8-12-25)29(22-44-33)23-15-17-26(42-2)18-16-23/h5-18,20-22,35H,3-4,19H2,1-2H3,(H,36,39)(H2,34,40,41)/b37-33-
InChIKeyYBEPJTWBUDUYLF-FJSCPDHXSA-N
MW643.79 g/mol
LogP6.11
Rot. Bonds12

About 3-(butylamino)-N-[(Z)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-phenoxy-5-sulfamoylbenzamide

3-(butylamino)-N-[(Z)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-phenoxy-5-sulfamoylbenzamide (PubChem CID 171343214) has the molecular formula C33H33N5O5S2 and a molecular weight of 643.79 g/mol. Its IUPAC name is 3-(butylamino)-N-[(Z)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-phenoxy-5-sulfamoylbenzamide.

Molecular Properties

Compound Name3-(butylamino)-N-[(Z)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-phenoxy-5-sulfamoylbenzamide
PubChem CID171343214
Molecular FormulaC33H33N5O5S2
Molecular Weight643.79 g/mol
Exact Mass643.19
IUPAC Name3-(butylamino)-N-[(Z)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-phenoxy-5-sulfamoylbenzamide
SMILESCCCCNc1cc(C(=O)N/N=c2\scc(-c3ccc(OC)cc3)n2-c2ccccc2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C33H33N5O5S2/c1-3-4-19-35-28-20-24(21-30(45(34,40)41)31(28)43-27-13-9-6-10-14-27)32(39)36-37-33-38(25-11-7-5-8-12-25)29(22-44-33)23-15-17-26(42-2)18-16-23/h5-18,20-22,35H,3-4,19H2,1-2H3,(H,36,39)(H2,34,40,41)/b37-33-
InChIKeyYBEPJTWBUDUYLF-FJSCPDHXSA-N
XLogP6.11
TPSA137.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-N-[(Z)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-phenoxy-5-sulfamoylbenzamide?
The IUPAC name of 3-(butylamino)-N-[(Z)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-phenoxy-5-sulfamoylbenzamide (CID 171343214) is 3-(butylamino)-N-[(Z)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-phenoxy-5-sulfamoylbenzamide.
What is the SMILES notation for 3-(butylamino)-N-[(Z)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-phenoxy-5-sulfamoylbenzamide?
The canonical SMILES for 3-(butylamino)-N-[(Z)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-phenoxy-5-sulfamoylbenzamide is CCCCNc1cc(C(=O)N/N=c2\scc(-c3ccc(OC)cc3)n2-c2ccccc2)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-N-[(Z)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-phenoxy-5-sulfamoylbenzamide?
The InChIKey is YBEPJTWBUDUYLF-FJSCPDHXSA-N. The full InChI is InChI=1S/C33H33N5O5S2/c1-3-4-19-35-28-20-24(21-30(45(34,40)41)31(28)43-27-13-9-6-10-14-27)32(39)36-37-33-38(25-11-7-5-8-12-25)29(22-44-33)23-15-17-26(42-2)18-16-23/h5-18,20-22,35H,3-4,19H2,1-2H3,(H,36,39)(H2,34,40,41)/b37-33-.
What are the key properties of 3-(butylamino)-N-[(Z)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-phenoxy-5-sulfamoylbenzamide?
3-(butylamino)-N-[(Z)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-phenoxy-5-sulfamoylbenzamide has a molecular weight of 643.79 g/mol, XLogP of 6.11, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-N-[(Z)-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-phenoxy-5-sulfamoylbenzamide is sourced from PubChem (CID 171343214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).