3-[2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazol-4-yl]-N,N-dipropylbenzenesulfonamide

C27H30N4O2S2 — CID 4601684

IUPAC3-[2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazol-4-yl]-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1cccc(-c2cs/c(=N\c3ccccc3)n2Cc2cccnc2)c1
InChIInChI=1S/C27H30N4O2S2/c1-3-16-30(17-4-2)35(32,33)25-14-8-11-23(18-25)26-21-34-27(29-24-12-6-5-7-13-24)31(26)20-22-10-9-15-28-19-22/h5-15,18-19,21H,3-4,16-17,20H2,1-2H3/b29-27-
InChIKeyQCMPUZZBHHOYNT-OHYPFYFLSA-N
MW506.70 g/mol
LogP5.70
Rot. Bonds10

About 3-[2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazol-4-yl]-N,N-dipropylbenzenesulfonamide

3-[2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazol-4-yl]-N,N-dipropylbenzenesulfonamide (PubChem CID 4601684) has the molecular formula C27H30N4O2S2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 3-[2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazol-4-yl]-N,N-dipropylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazol-4-yl]-N,N-dipropylbenzenesulfonamide
PubChem CID4601684
Molecular FormulaC27H30N4O2S2
Molecular Weight506.70 g/mol
Exact Mass506.18
IUPAC Name3-[2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazol-4-yl]-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1cccc(-c2cs/c(=N\c3ccccc3)n2Cc2cccnc2)c1
InChIInChI=1S/C27H30N4O2S2/c1-3-16-30(17-4-2)35(32,33)25-14-8-11-23(18-25)26-21-34-27(29-24-12-6-5-7-13-24)31(26)20-22-10-9-15-28-19-22/h5-15,18-19,21H,3-4,16-17,20H2,1-2H3/b29-27-
InChIKeyQCMPUZZBHHOYNT-OHYPFYFLSA-N
XLogP5.70
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.70
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazol-4-yl]-N,N-dipropylbenzenesulfonamide?
The IUPAC name of 3-[2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazol-4-yl]-N,N-dipropylbenzenesulfonamide (CID 4601684) is 3-[2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazol-4-yl]-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for 3-[2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazol-4-yl]-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for 3-[2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazol-4-yl]-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1cccc(-c2cs/c(=N\c3ccccc3)n2Cc2cccnc2)c1.
What is the InChIKey of 3-[2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazol-4-yl]-N,N-dipropylbenzenesulfonamide?
The InChIKey is QCMPUZZBHHOYNT-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H30N4O2S2/c1-3-16-30(17-4-2)35(32,33)25-14-8-11-23(18-25)26-21-34-27(29-24-12-6-5-7-13-24)31(26)20-22-10-9-15-28-19-22/h5-15,18-19,21H,3-4,16-17,20H2,1-2H3/b29-27-.
What are the key properties of 3-[2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazol-4-yl]-N,N-dipropylbenzenesulfonamide?
3-[2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazol-4-yl]-N,N-dipropylbenzenesulfonamide has a molecular weight of 506.70 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazol-4-yl]-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 4601684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).