methyl 2-[[(4-methoxycarbonyl-2-pyridinyl)methyl-[(3Z,5Z)-6-(methylideneamino)-6-[5-(4-methylphenyl)-1,3-thiazol-2-yl]hexa-3,5-dienyl]amino]methyl]pyridine-4-carboxylate

C33H33N5O4S — CID 142497568

IUPACmethyl 2-[[(4-methoxycarbonyl-2-pyridinyl)methyl-[(3Z,5Z)-6-(methylideneamino)-6-[5-(4-methylphenyl)-1,3-thiazol-2-yl]hexa-3,5-dienyl]amino]methyl]pyridine-4-carboxylate
SMILESC=N/C(=C\C=C/CCN(Cc1cc(C(=O)OC)ccn1)Cc1cc(C(=O)OC)ccn1)c1ncc(-c2ccc(C)cc2)s1
InChIInChI=1S/C33H33N5O4S/c1-23-9-11-24(12-10-23)30-20-37-31(43-30)29(34-2)8-6-5-7-17-38(21-27-18-25(13-15-35-27)32(39)41-3)22-28-19-26(14-16-36-28)33(40)42-4/h5-6,8-16,18-20H,2,7,17,21-22H2,1,3-4H3/b6-5-,29-8-
InChIKeyYSAGVNYPRNANFP-WDARMQMBSA-N
MW595.73 g/mol
LogP6.17
Rot. Bonds13

About methyl 2-[[(4-methoxycarbonyl-2-pyridinyl)methyl-[(3Z,5Z)-6-(methylideneamino)-6-[5-(4-methylphenyl)-1,3-thiazol-2-yl]hexa-3,5-dienyl]amino]methyl]pyridine-4-carboxylate

methyl 2-[[(4-methoxycarbonyl-2-pyridinyl)methyl-[(3Z,5Z)-6-(methylideneamino)-6-[5-(4-methylphenyl)-1,3-thiazol-2-yl]hexa-3,5-dienyl]amino]methyl]pyridine-4-carboxylate (PubChem CID 142497568) has the molecular formula C33H33N5O4S and a molecular weight of 595.73 g/mol. Its IUPAC name is methyl 2-[[(4-methoxycarbonyl-2-pyridinyl)methyl-[(3Z,5Z)-6-(methylideneamino)-6-[5-(4-methylphenyl)-1,3-thiazol-2-yl]hexa-3,5-dienyl]amino]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(4-methoxycarbonyl-2-pyridinyl)methyl-[(3Z,5Z)-6-(methylideneamino)-6-[5-(4-methylphenyl)-1,3-thiazol-2-yl]hexa-3,5-dienyl]amino]methyl]pyridine-4-carboxylate
PubChem CID142497568
Molecular FormulaC33H33N5O4S
Molecular Weight595.73 g/mol
Exact Mass595.23
IUPAC Namemethyl 2-[[(4-methoxycarbonyl-2-pyridinyl)methyl-[(3Z,5Z)-6-(methylideneamino)-6-[5-(4-methylphenyl)-1,3-thiazol-2-yl]hexa-3,5-dienyl]amino]methyl]pyridine-4-carboxylate
SMILESC=N/C(=C\C=C/CCN(Cc1cc(C(=O)OC)ccn1)Cc1cc(C(=O)OC)ccn1)c1ncc(-c2ccc(C)cc2)s1
InChIInChI=1S/C33H33N5O4S/c1-23-9-11-24(12-10-23)30-20-37-31(43-30)29(34-2)8-6-5-7-17-38(21-27-18-25(13-15-35-27)32(39)41-3)22-28-19-26(14-16-36-28)33(40)42-4/h5-6,8-16,18-20H,2,7,17,21-22H2,1,3-4H3/b6-5-,29-8-
InChIKeyYSAGVNYPRNANFP-WDARMQMBSA-N
XLogP6.17
TPSA106.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.73
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 2-[[(4-methoxycarbonyl-2-pyridinyl)methyl-[(3Z,5Z)-6-(methylideneamino)-6-[5-(4-methylphenyl)-1,3-thiazol-2-yl]hexa-3,5-dienyl]amino]methyl]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-methoxycarbonyl-2-pyridinyl)methyl-[(3Z,5Z)-6-(methylideneamino)-6-[5-(4-methylphenyl)-1,3-thiazol-2-yl]hexa-3,5-dienyl]amino]methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[[(4-methoxycarbonyl-2-pyridinyl)methyl-[(3Z,5Z)-6-(methylideneamino)-6-[5-(4-methylphenyl)-1,3-thiazol-2-yl]hexa-3,5-dienyl]amino]methyl]pyridine-4-carboxylate (CID 142497568) is methyl 2-[[(4-methoxycarbonyl-2-pyridinyl)methyl-[(3Z,5Z)-6-(methylideneamino)-6-[5-(4-methylphenyl)-1,3-thiazol-2-yl]hexa-3,5-dienyl]amino]methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[(4-methoxycarbonyl-2-pyridinyl)methyl-[(3Z,5Z)-6-(methylideneamino)-6-[5-(4-methylphenyl)-1,3-thiazol-2-yl]hexa-3,5-dienyl]amino]methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[(4-methoxycarbonyl-2-pyridinyl)methyl-[(3Z,5Z)-6-(methylideneamino)-6-[5-(4-methylphenyl)-1,3-thiazol-2-yl]hexa-3,5-dienyl]amino]methyl]pyridine-4-carboxylate is C=N/C(=C\C=C/CCN(Cc1cc(C(=O)OC)ccn1)Cc1cc(C(=O)OC)ccn1)c1ncc(-c2ccc(C)cc2)s1.
What is the InChIKey of methyl 2-[[(4-methoxycarbonyl-2-pyridinyl)methyl-[(3Z,5Z)-6-(methylideneamino)-6-[5-(4-methylphenyl)-1,3-thiazol-2-yl]hexa-3,5-dienyl]amino]methyl]pyridine-4-carboxylate?
The InChIKey is YSAGVNYPRNANFP-WDARMQMBSA-N. The full InChI is InChI=1S/C33H33N5O4S/c1-23-9-11-24(12-10-23)30-20-37-31(43-30)29(34-2)8-6-5-7-17-38(21-27-18-25(13-15-35-27)32(39)41-3)22-28-19-26(14-16-36-28)33(40)42-4/h5-6,8-16,18-20H,2,7,17,21-22H2,1,3-4H3/b6-5-,29-8-.
What are the key properties of methyl 2-[[(4-methoxycarbonyl-2-pyridinyl)methyl-[(3Z,5Z)-6-(methylideneamino)-6-[5-(4-methylphenyl)-1,3-thiazol-2-yl]hexa-3,5-dienyl]amino]methyl]pyridine-4-carboxylate?
methyl 2-[[(4-methoxycarbonyl-2-pyridinyl)methyl-[(3Z,5Z)-6-(methylideneamino)-6-[5-(4-methylphenyl)-1,3-thiazol-2-yl]hexa-3,5-dienyl]amino]methyl]pyridine-4-carboxylate has a molecular weight of 595.73 g/mol, XLogP of 6.17, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-methoxycarbonyl-2-pyridinyl)methyl-[(3Z,5Z)-6-(methylideneamino)-6-[5-(4-methylphenyl)-1,3-thiazol-2-yl]hexa-3,5-dienyl]amino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 142497568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).