N-[(3E)-4-(cyclopropylsulfanylamino)-2-methyliminohexa-3,5-dienyl]-5-(5-ethoxy-3-pyridinyl)-1,3-thiazole-2-carboxamide;ethane

C23H31N5O2S2 — CID 163271053

IUPACN-[(3E)-4-(cyclopropylsulfanylamino)-2-methyliminohexa-3,5-dienyl]-5-(5-ethoxy-3-pyridinyl)-1,3-thiazole-2-carboxamide;ethane
SMILESC=C/C(=C\C(CNC(=O)c1ncc(-c2cncc(OCC)c2)s1)=N/C)NSC1CC1.CC
InChIInChI=1S/C21H25N5O2S2.C2H6/c1-4-15(26-30-18-6-7-18)9-16(22-3)11-24-20(27)21-25-13-19(29-21)14-8-17(28-5-2)12-23-10-14;1-2/h4,8-10,12-13,18,26H,1,5-7,11H2,2-3H3,(H,24,27);1-2H3/b15-9+,22-16+;
InChIKeyMQDDIBXGAVUCDR-PYFQTOIMSA-N
MW473.67 g/mol
LogP4.90
Rot. Bonds11

About N-[(3E)-4-(cyclopropylsulfanylamino)-2-methyliminohexa-3,5-dienyl]-5-(5-ethoxy-3-pyridinyl)-1,3-thiazole-2-carboxamide;ethane

N-[(3E)-4-(cyclopropylsulfanylamino)-2-methyliminohexa-3,5-dienyl]-5-(5-ethoxy-3-pyridinyl)-1,3-thiazole-2-carboxamide;ethane (PubChem CID 163271053) has the molecular formula C23H31N5O2S2 and a molecular weight of 473.67 g/mol. Its IUPAC name is N-[(3E)-4-(cyclopropylsulfanylamino)-2-methyliminohexa-3,5-dienyl]-5-(5-ethoxy-3-pyridinyl)-1,3-thiazole-2-carboxamide;ethane.

Molecular Properties

Compound NameN-[(3E)-4-(cyclopropylsulfanylamino)-2-methyliminohexa-3,5-dienyl]-5-(5-ethoxy-3-pyridinyl)-1,3-thiazole-2-carboxamide;ethane
PubChem CID163271053
Molecular FormulaC23H31N5O2S2
Molecular Weight473.67 g/mol
Exact Mass473.19
IUPAC NameN-[(3E)-4-(cyclopropylsulfanylamino)-2-methyliminohexa-3,5-dienyl]-5-(5-ethoxy-3-pyridinyl)-1,3-thiazole-2-carboxamide;ethane
SMILESC=C/C(=C\C(CNC(=O)c1ncc(-c2cncc(OCC)c2)s1)=N/C)NSC1CC1.CC
InChIInChI=1S/C21H25N5O2S2.C2H6/c1-4-15(26-30-18-6-7-18)9-16(22-3)11-24-20(27)21-25-13-19(29-21)14-8-17(28-5-2)12-23-10-14;1-2/h4,8-10,12-13,18,26H,1,5-7,11H2,2-3H3,(H,24,27);1-2H3/b15-9+,22-16+;
InChIKeyMQDDIBXGAVUCDR-PYFQTOIMSA-N
XLogP4.90
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.67
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-4-(cyclopropylsulfanylamino)-2-methyliminohexa-3,5-dienyl]-5-(5-ethoxy-3-pyridinyl)-1,3-thiazole-2-carboxamide;ethane?
The IUPAC name of N-[(3E)-4-(cyclopropylsulfanylamino)-2-methyliminohexa-3,5-dienyl]-5-(5-ethoxy-3-pyridinyl)-1,3-thiazole-2-carboxamide;ethane (CID 163271053) is N-[(3E)-4-(cyclopropylsulfanylamino)-2-methyliminohexa-3,5-dienyl]-5-(5-ethoxy-3-pyridinyl)-1,3-thiazole-2-carboxamide;ethane.
What is the SMILES notation for N-[(3E)-4-(cyclopropylsulfanylamino)-2-methyliminohexa-3,5-dienyl]-5-(5-ethoxy-3-pyridinyl)-1,3-thiazole-2-carboxamide;ethane?
The canonical SMILES for N-[(3E)-4-(cyclopropylsulfanylamino)-2-methyliminohexa-3,5-dienyl]-5-(5-ethoxy-3-pyridinyl)-1,3-thiazole-2-carboxamide;ethane is C=C/C(=C\C(CNC(=O)c1ncc(-c2cncc(OCC)c2)s1)=N/C)NSC1CC1.CC.
What is the InChIKey of N-[(3E)-4-(cyclopropylsulfanylamino)-2-methyliminohexa-3,5-dienyl]-5-(5-ethoxy-3-pyridinyl)-1,3-thiazole-2-carboxamide;ethane?
The InChIKey is MQDDIBXGAVUCDR-PYFQTOIMSA-N. The full InChI is InChI=1S/C21H25N5O2S2.C2H6/c1-4-15(26-30-18-6-7-18)9-16(22-3)11-24-20(27)21-25-13-19(29-21)14-8-17(28-5-2)12-23-10-14;1-2/h4,8-10,12-13,18,26H,1,5-7,11H2,2-3H3,(H,24,27);1-2H3/b15-9+,22-16+;.
What are the key properties of N-[(3E)-4-(cyclopropylsulfanylamino)-2-methyliminohexa-3,5-dienyl]-5-(5-ethoxy-3-pyridinyl)-1,3-thiazole-2-carboxamide;ethane?
N-[(3E)-4-(cyclopropylsulfanylamino)-2-methyliminohexa-3,5-dienyl]-5-(5-ethoxy-3-pyridinyl)-1,3-thiazole-2-carboxamide;ethane has a molecular weight of 473.67 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-4-(cyclopropylsulfanylamino)-2-methyliminohexa-3,5-dienyl]-5-(5-ethoxy-3-pyridinyl)-1,3-thiazole-2-carboxamide;ethane is sourced from PubChem (CID 163271053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).