O-methyl 4-[2-[(7-bromo-9H-fluoren-2-yl)amino]-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide

C23H18Br2N2OS3 — CID 86758684

IUPACO-methyl 4-[2-[(7-bromo-9H-fluoren-2-yl)amino]-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide
SMILESBr.COC(=S)c1cc(-c2csc(Nc3ccc4c(c3)Cc3cc(Br)ccc3-4)n2)c(C)s1
InChIInChI=1S/C23H17BrN2OS3.BrH/c1-12-19(10-21(30-12)22(28)27-2)20-11-29-23(26-20)25-16-4-6-18-14(9-16)7-13-8-15(24)3-5-17(13)18;/h3-6,8-11H,7H2,1-2H3,(H,25,26);1H
InChIKeyPVRUZDPMCQZNRI-UHFFFAOYSA-N
MW594.42 g/mol
LogP8.16
Rot. Bonds4

About O-methyl 4-[2-[(7-bromo-9H-fluoren-2-yl)amino]-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide

O-methyl 4-[2-[(7-bromo-9H-fluoren-2-yl)amino]-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide (PubChem CID 86758684) has the molecular formula C23H18Br2N2OS3 and a molecular weight of 594.42 g/mol. Its IUPAC name is O-methyl 4-[2-[(7-bromo-9H-fluoren-2-yl)amino]-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide.

Molecular Properties

Compound NameO-methyl 4-[2-[(7-bromo-9H-fluoren-2-yl)amino]-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide
PubChem CID86758684
Molecular FormulaC23H18Br2N2OS3
Molecular Weight594.42 g/mol
Exact Mass591.89
IUPAC NameO-methyl 4-[2-[(7-bromo-9H-fluoren-2-yl)amino]-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide
SMILESBr.COC(=S)c1cc(-c2csc(Nc3ccc4c(c3)Cc3cc(Br)ccc3-4)n2)c(C)s1
InChIInChI=1S/C23H17BrN2OS3.BrH/c1-12-19(10-21(30-12)22(28)27-2)20-11-29-23(26-20)25-16-4-6-18-14(9-16)7-13-8-15(24)3-5-17(13)18;/h3-6,8-11H,7H2,1-2H3,(H,25,26);1H
InChIKeyPVRUZDPMCQZNRI-UHFFFAOYSA-N
XLogP8.16
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.42
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

O-methyl 4-[2-(3-chloro-2-methylanilino)-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide
CID 86758678
O-methyl 5-methyl-4-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]amino]thiophene-2-carbothioate
CID 86584791
O-methyl 4-[4-(3,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioate
CID 86758665
4-(5-bromo-1H-indol-3-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 139972662
4-(2,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-1,3-thiazol-2-amine
CID 7954962
methyl 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
CID 18536776
N,4-bis(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2858486
4-(4-bromophenyl)-N-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-amine
CID 142697325
4-(2-fluoro-5-methylphenyl)-N-(3-methylphenyl)-1,3-thiazol-2-amine
CID 71396303
N-(3,4-dichlorophenyl)-4-(2-methoxyphenyl)-1,3-thiazol-2-amine
CID 5168594
4-(5-bromo-1H-indol-3-yl)-N-(6-methyl-3-pyridinyl)-1,3-thiazol-2-amine
CID 139972645
4-bromo-N-(6-bromonaphthalen-2-yl)-1,3-thiazol-2-amine
CID 81259901

Frequently Asked Questions

What is the IUPAC name of O-methyl 4-[2-[(7-bromo-9H-fluoren-2-yl)amino]-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide?
The IUPAC name of O-methyl 4-[2-[(7-bromo-9H-fluoren-2-yl)amino]-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide (CID 86758684) is O-methyl 4-[2-[(7-bromo-9H-fluoren-2-yl)amino]-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide.
What is the SMILES notation for O-methyl 4-[2-[(7-bromo-9H-fluoren-2-yl)amino]-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide?
The canonical SMILES for O-methyl 4-[2-[(7-bromo-9H-fluoren-2-yl)amino]-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide is Br.COC(=S)c1cc(-c2csc(Nc3ccc4c(c3)Cc3cc(Br)ccc3-4)n2)c(C)s1.
What is the InChIKey of O-methyl 4-[2-[(7-bromo-9H-fluoren-2-yl)amino]-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide?
The InChIKey is PVRUZDPMCQZNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2OS3.BrH/c1-12-19(10-21(30-12)22(28)27-2)20-11-29-23(26-20)25-16-4-6-18-14(9-16)7-13-8-15(24)3-5-17(13)18;/h3-6,8-11H,7H2,1-2H3,(H,25,26);1H.
What are the key properties of O-methyl 4-[2-[(7-bromo-9H-fluoren-2-yl)amino]-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide?
O-methyl 4-[2-[(7-bromo-9H-fluoren-2-yl)amino]-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide has a molecular weight of 594.42 g/mol, XLogP of 8.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 4-[2-[(7-bromo-9H-fluoren-2-yl)amino]-1,3-thiazol-4-yl]-5-methylthiophene-2-carbothioate;hydrobromide is sourced from PubChem (CID 86758684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).