N-[bis[4-(dimethylamino)phenyl]methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine

C28H31N5O2S — CID 3591415

IUPACN-[bis[4-(dimethylamino)phenyl]methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2csc(NN=C(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)n2)cc1OC
InChIInChI=1S/C28H31N5O2S/c1-32(2)22-12-7-19(8-13-22)27(20-9-14-23(15-10-20)33(3)4)30-31-28-29-24(18-36-28)21-11-16-25(34-5)26(17-21)35-6/h7-18H,1-6H3,(H,29,31)
InChIKeyWJMXEWJVVIGTNE-UHFFFAOYSA-N
MW501.66 g/mol
LogP5.82
Rot. Bonds9

About N-[bis[4-(dimethylamino)phenyl]methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine

N-[bis[4-(dimethylamino)phenyl]methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 3591415) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is N-[bis[4-(dimethylamino)phenyl]methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[bis[4-(dimethylamino)phenyl]methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
PubChem CID3591415
Molecular FormulaC28H31N5O2S
Molecular Weight501.66 g/mol
Exact Mass501.22
IUPAC NameN-[bis[4-(dimethylamino)phenyl]methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2csc(NN=C(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)n2)cc1OC
InChIInChI=1S/C28H31N5O2S/c1-32(2)22-12-7-19(8-13-22)27(20-9-14-23(15-10-20)33(3)4)30-31-28-29-24(18-36-28)21-11-16-25(34-5)26(17-21)35-6/h7-18H,1-6H3,(H,29,31)
InChIKeyWJMXEWJVVIGTNE-UHFFFAOYSA-N
XLogP5.82
TPSA62.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[bis[4-(dimethylamino)phenyl]methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 4086590
1-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 23889665
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-amine
CID 5170786
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 110531834
4-acetyl-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 2321966
3-chloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 6491053
N-[(4-bromophenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 75195114
4-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2877323
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylbutanamide
CID 112794584
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 5230090
4-[2-[(2E)-2-[1-(4,5-dimethoxy-2-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol;hydrobromide
CID 172885906
4-(4-chlorophenyl)-N-[(Z)-1-(4,5-dimethoxy-2-methylphenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 6114841

Frequently Asked Questions

What is the IUPAC name of N-[bis[4-(dimethylamino)phenyl]methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[bis[4-(dimethylamino)phenyl]methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine (CID 3591415) is N-[bis[4-(dimethylamino)phenyl]methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[bis[4-(dimethylamino)phenyl]methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[bis[4-(dimethylamino)phenyl]methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine is COc1ccc(-c2csc(NN=C(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)n2)cc1OC.
What is the InChIKey of N-[bis[4-(dimethylamino)phenyl]methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is WJMXEWJVVIGTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S/c1-32(2)22-12-7-19(8-13-22)27(20-9-14-23(15-10-20)33(3)4)30-31-28-29-24(18-36-28)21-11-16-25(34-5)26(17-21)35-6/h7-18H,1-6H3,(H,29,31).
What are the key properties of N-[bis[4-(dimethylamino)phenyl]methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine?
N-[bis[4-(dimethylamino)phenyl]methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 501.66 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis[4-(dimethylamino)phenyl]methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 3591415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).