N-methyl-2-[3-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pent-2-enylsulfanyl]naphthalen-1-amine

C29H28N2S2 — CID 142898207

IUPACN-methyl-2-[3-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pent-2-enylsulfanyl]naphthalen-1-amine
SMILESCCC(=CCSc1ccc2ccccc2c1NC)C=C1Sc2ccc3ccccc3c2N1C
InChIInChI=1S/C29H28N2S2/c1-4-20(17-18-32-25-15-13-21-9-5-7-11-23(21)28(25)30-2)19-27-31(3)29-24-12-8-6-10-22(24)14-16-26(29)33-27/h5-17,19,30H,4,18H2,1-3H3
InChIKeyGFNGNZIBQYINQG-UHFFFAOYSA-N
MW468.69 g/mol
LogP8.55
Rot. Bonds6

About N-methyl-2-[3-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pent-2-enylsulfanyl]naphthalen-1-amine

N-methyl-2-[3-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pent-2-enylsulfanyl]naphthalen-1-amine (PubChem CID 142898207) has the molecular formula C29H28N2S2 and a molecular weight of 468.69 g/mol. Its IUPAC name is N-methyl-2-[3-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pent-2-enylsulfanyl]naphthalen-1-amine.

Molecular Properties

Compound NameN-methyl-2-[3-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pent-2-enylsulfanyl]naphthalen-1-amine
PubChem CID142898207
Molecular FormulaC29H28N2S2
Molecular Weight468.69 g/mol
Exact Mass468.17
IUPAC NameN-methyl-2-[3-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pent-2-enylsulfanyl]naphthalen-1-amine
SMILESCCC(=CCSc1ccc2ccccc2c1NC)C=C1Sc2ccc3ccccc3c2N1C
InChIInChI=1S/C29H28N2S2/c1-4-20(17-18-32-25-15-13-21-9-5-7-11-23(21)28(25)30-2)19-27-31(3)29-24-12-8-6-10-22(24)14-16-26(29)33-27/h5-17,19,30H,4,18H2,1-3H3
InChIKeyGFNGNZIBQYINQG-UHFFFAOYSA-N
XLogP8.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1E)-1-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butan-2-one
CID 759310
(2Z)-1-(furan-2-yl)-2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethanone
CID 58793489
(2Z)-1-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole
CID 6335732
2-[4-(1-butan-2-ylnaphthalen-2-yl)sulfanyl-2-ethylhexa-2,4-dienylidene]-1-ethylbenzo[e][1,3]benzothiazole
CID 123280638
ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
CID 91108498
(2E)-1-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole bromide
CID 54600077
2-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]ethanesulfonate
CID 3118064
(5Z)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 10337585
2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium
CID 89302786
(5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 10570403
2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile
CID 6436715
3-[2-[(E)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
CID 25251073

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pent-2-enylsulfanyl]naphthalen-1-amine?
The IUPAC name of N-methyl-2-[3-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pent-2-enylsulfanyl]naphthalen-1-amine (CID 142898207) is N-methyl-2-[3-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pent-2-enylsulfanyl]naphthalen-1-amine.
What is the SMILES notation for N-methyl-2-[3-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pent-2-enylsulfanyl]naphthalen-1-amine?
The canonical SMILES for N-methyl-2-[3-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pent-2-enylsulfanyl]naphthalen-1-amine is CCC(=CCSc1ccc2ccccc2c1NC)C=C1Sc2ccc3ccccc3c2N1C.
What is the InChIKey of N-methyl-2-[3-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pent-2-enylsulfanyl]naphthalen-1-amine?
The InChIKey is GFNGNZIBQYINQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2S2/c1-4-20(17-18-32-25-15-13-21-9-5-7-11-23(21)28(25)30-2)19-27-31(3)29-24-12-8-6-10-22(24)14-16-26(29)33-27/h5-17,19,30H,4,18H2,1-3H3.
What are the key properties of N-methyl-2-[3-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pent-2-enylsulfanyl]naphthalen-1-amine?
N-methyl-2-[3-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pent-2-enylsulfanyl]naphthalen-1-amine has a molecular weight of 468.69 g/mol, XLogP of 8.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-[(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]pent-2-enylsulfanyl]naphthalen-1-amine is sourced from PubChem (CID 142898207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).